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Summary Geometry Related PDB entries

132

Summary

Name:	6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOXAMIDINE
Formula:	C21 H17 Cl N3 O
Formal charge:	1
Formula weight:	362.832 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	amino[6-chloro-2-(2-hydroxybiphenyl-3-yl)-1H-indol-5-yl]methaniminium
OpenEye OEToolkits	1.5.0	[amino-[6-chloro-2-(2-hydroxy-3-phenyl-phenyl)-1H-indol-5-yl]methylidene]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1c(cc2c(c1)nc(c2)c4cccc(c3ccccc3)c4O)\C(=[NH2+])N
SMILES_CANONICAL	CACTVS	3.341	NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)c3cccc(c3O)c4ccccc4
SMILES	CACTVS	3.341	NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)c3cccc(c3O)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)c2cccc(c2O)c3cc4cc(c(cc4[nH]3)Cl)C(=[NH2+])N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)c2cccc(c2O)c3cc4cc(c(cc4[nH]3)Cl)C(=[NH2+])N
InChI	InChI	1.03	InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1
InChIKey	InChI	1.03	FEKRWNWZMOSVBX-UHFFFAOYSA-O

218500

PDB entries from 2024-04-17

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