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Summary Geometry Related PDB entries

IQ7

Summary

Name:	2-(2-(4-CHLOROPHENYL)-1H-IMIDAZOL-5-YL)-N,1-BIS(2-METHOXYETHYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXAMIDE
Formula:	C23 H24 Cl N5 O3
Formal charge:	0
Formula weight:	453.921 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	1.7.6	2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]-N,1-bis(2-methoxyethyl)benzimidazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H24ClN5O3/c1-31-11-9-25-23(30)16-5-8-20-18(13-16)28-22(29(20)10-12-32-2)19-14-26-21(27-19)15-3-6-17(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H,25,30)(H,26,27)
InChIKey	InChI	1.03	GALXSGLZQVWBNV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCNC(=O)c1ccc2n(CCOC)c(nc2c1)c3[nH]c(nc3)c4ccc(Cl)cc4
SMILES	CACTVS	3.385	COCCNC(=O)c1ccc2n(CCOC)c(nc2c1)c3[nH]c(nc3)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COCCNC(=O)c1ccc2c(c1)nc(n2CCOC)c3cnc([nH]3)c4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	1.7.6	COCCNC(=O)c1ccc2c(c1)nc(n2CCOC)c3cnc([nH]3)c4ccc(cc4)Cl

227344

數據於2024-11-13公開中

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