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Summary Geometry Related PDB entries

1VN

Summary

Name:	6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
Formula:	C20 H16 Cl N7 S
Formal charge:	0
Formula weight:	421.906 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
OpenEye OEToolkits	1.7.6	6-chloranyl-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc5cc1c(nc(nc1N)N)cc5n2c4c(nc2c3nccs3)cc(c(c4)C)C
InChI	InChI	1.03	InChI=1S/C20H16ClN7S/c1-9-5-14-16(6-10(9)2)28(18(25-14)19-24-3-4-29-19)15-8-13-11(7-12(15)21)17(22)27-20(23)26-13/h3-8H,1-2H3,(H4,22,23,26,27)
InChIKey	InChI	1.03	WSVACSSBUCFLCD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc2nc(n(c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C)c5sccn5
SMILES	CACTVS	3.385	Cc1cc2nc(n(c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C)c5sccn5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc2c(cc1C)n(c(n2)c3nccs3)c4cc5c(cc4Cl)c(nc(n5)N)N
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc2c(cc1C)n(c(n2)c3nccs3)c4cc5c(cc4Cl)c(nc(n5)N)N

227344

數據於2024-11-13公開中

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