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Summary Geometry Related PDB entries

4BK

Summary

Name:	N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide
Formula:	C24 H29 N5 O5 S
Formal charge:	0
Formula weight:	499.583 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide
OpenEye OEToolkits	1.9.2	N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxidanylidene-benzimidazol-5-yl]-1,2-dimethyl-imidazole-4-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1nc(n(c1)C)C)Nc3cc4c(cc3Oc2cccc(OCC(C)C)c2)N(C(=O)N4C)C
InChI	InChI	1.03	InChI=1S/C24H29N5O5S/c1-15(2)14-33-17-8-7-9-18(10-17)34-22-12-21-20(28(5)24(30)29(21)6)11-19(22)26-35(31,32)23-13-27(4)16(3)25-23/h7-13,15,26H,14H2,1-6H3
InChIKey	InChI	1.03	QYVGOEVQCUQELI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)COc1cccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4cn(C)c(C)n4)c1
SMILES	CACTVS	3.385	CC(C)COc1cccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4cn(C)c(C)n4)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1nc(cn1C)S(=O)(=O)Nc2cc3c(cc2Oc4cccc(c4)OCC(C)C)N(C(=O)N3C)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1nc(cn1C)S(=O)(=O)Nc2cc3c(cc2Oc4cccc(c4)OCC(C)C)N(C(=O)N3C)C

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PDB entries from 2024-09-11

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