6274
  -OEChem-02210611212D

 20 20  0     1  0  0  0  0  0999 V2000
    3.3090    0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.0874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2633   -0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043    1.0656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -1.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -1.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577   -0.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    1.4805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    1.2572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.4805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6274

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwY8AAAAAAAAAAAAAAAAAAYAEAAAAAAAAAAAABAAAAHgAAgAAIEADBKAgAmC0ElgCSyRb3FAGogAAAbKASsS24gVEBaIIIcAHZQBIMAECUQEACkAIRvCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1/f/h9-10H

> <PUBCHEM_CACTVS_XLOGP>
-3.461

> <PUBCHEM_OPENEYE_MF>
C6H9N3O2

> <PUBCHEM_OPENEYE_MW>
155.155

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(NC=N1)CC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(NC=N1)C[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
92

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
3435

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00135

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.1.23
Is a reactant or product of enzyme EC 2.1.1.-
Is a reactant or product of enzyme EC 2.3.1.33
Is a reactant or product of enzyme EC 2.6.1.38
Is a reactant or product of enzyme EC 3.4.13.3
Is a reactant or product of enzyme EC 3.4.13.20
Is a reactant or product of enzyme EC 4.1.1.22
Is a reactant or product of enzyme EC 4.1.1.28
Is a reactant or product of enzyme EC 4.3.1.3
Is a reactant or product of enzyme EC 6.1.1.21
Is a reactant or product of enzyme EC 6.3.2.11

> <PUBCHEM_SUBSTANCE_SYNONYM>
(S)-alpha-Amino-1H-imidazole-4-propionic acid
71-00-1
C00135
L-Histidine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
71-00-1

> <PUBCHEM_XREF_EXT_ID>
C00135

> <PUBCHEM_GENBANK_PROTEIN_ID>
494488
494490
494492
1421415
1421416
1421417
1942448
1942449
1942450
1942451
1942452
1942453
1942454
1942455
2392059
2392060
2392061
2392062
2392063
2392064
2392065
2392066
2392067
2392068
2392069
2392070
2781066
2781067
2781068
2781069
2781070
2781071
2781072
2781073
5107469
9955267
9955268
13786971
13786972
13786973
13786974
14719709
16975044
16975045
16975046
16975047
20149798
20149831
20149832
20149833
20149834
20149835
20150135
20150136
20150137
20150138
20150139
20150140
20150141
20150142
20150143
20150144
20150145
20150146
20150147
20150148
20150149
20150150
20150151
20150152
20150153
20150154
20150155
20150156
20150157
20150158
20150700
20150701
20663602
20663605
21730443
21730444
21730445
21730446
21730448
21730449
24987586

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00135

> <PUBCHEM_CID_ASSOCIATIONS>
6274  1

> <PUBCHEM_BONDANNOTATIONS>
1  4  8
1  9  8
2  8  8
2  9  8
4  8  8
5  7  6

$$$$