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Summary Geometry Related PDB entries

C12

Summary

Name:	2-(1-AMINO-2-HYDROXYPROPYL)-4-(4-HYDROXYBENZYL)-1-(2-OXOETHYL)-1H-IMIDAZOL-5-OLATE
Synonyms:	PEPTIDE DERIVED CHROMOPHORE
Formula:	C15 H18 N3 O5
Formal charge:	-1
Formula weight:	320.321 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl)-1-(2-oxoethyl)-1H-imidazol-5-olate
OpenEye OEToolkits	2.0.7	2-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-3-(2-hydroxy-2-oxoethyl)-5-[(4-hydroxyphenyl)methyl]imidazol-4-olate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-]c1c(nc(n1CC=O)C(N)C(O)C)Cc2ccc(O)cc2
InChI	InChI	1.06	InChI=1S/C15H19N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-5,8,13,19-20,23H,6-7,16H2,1H3,(H,21,22)/p-1/t8-,13+/m1/s1
InChIKey	InChI	1.06	ZZDUPPDIGFNMHM-OQPBUACISA-M
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](O)[C@H](N)c1nc(Cc2ccc(O)cc2)c([O-])n1CC(O)=O
SMILES	CACTVS	3.385	C[CH](O)[CH](N)c1nc(Cc2ccc(O)cc2)c([O-])n1CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]([C@@H](c1nc(c(n1CC(=O)O)[O-])Cc2ccc(cc2)O)N)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C(c1nc(c(n1CC(=O)O)[O-])Cc2ccc(cc2)O)N)O

222415

数据于2024-07-10公开中

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