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Summary Geometry Related PDB entries

IO8

Summary

Name:	2-[2-(aminomethyl)-4-(1H-indol-3-ylmethyl)-5-oxidanylidene-4H-imidazol-1-yl]ethanoic acid
Synonyms:	CHROMOPHORE (GLY-TRP-GLY)
Formula:	C15 H14 N4 O3
Formal charge:	0
Formula weight:	298.297 Da
Component type:	L-peptide linking

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[(4~{Z})-2-(aminomethyl)-4-(1~{H}-indol-3-ylmethylidene)-5-oxidanylidene-imidazol-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H14N4O3/c16-6-13-18-12(15(22)19(13)8-14(20)21)5-9-7-17-11-4-2-1-3-10(9)11/h1-5,7,17H,6,8,16H2,(H,20,21)/b12-5-
InChIKey	InChI	1.06	LTDNFCXBDXPOFY-XGICHPGQSA-N
SMILES_CANONICAL	CACTVS	3.385	NCC1=NC(=C\c2c[nH]c3ccccc23)/C(=O)N1CC(O)=O
SMILES	CACTVS	3.385	NCC1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)/C=C\3/C(=O)N(C(=N3)CN)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)C=C3C(=O)N(C(=N3)CN)CC(=O)O

223532

数据于2024-08-07公开中

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