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Summary Geometry Related PDB entries

E4S

Summary

Name:	5-{2-amino-1-[4-(morpholin-4-yl)phenyl]-1H-benzimidazol-6-yl}-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide
Formula:	C29 H27 F N6 O4 S
Formal charge:	0
Formula weight:	574.626 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{2-amino-1-[4-(morpholin-4-yl)phenyl]-1H-benzimidazol-6-yl}-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide
OpenEye OEToolkits	2.0.6	5-[2-azanyl-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-~{N}-(2-fluorophenyl)-2-methoxy-pyridine-3-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc2c(S(Nc1c(cccc1)F)(=O)=O)cc(cn2)c3cc4c(cc3)nc(n4c5ccc(cc5)N6CCOCC6)N
InChI	InChI	1.03	InChI=1S/C29H27FN6O4S/c1-39-28-27(41(37,38)34-24-5-3-2-4-23(24)30)17-20(18-32-28)19-6-11-25-26(16-19)36(29(31)33-25)22-9-7-21(8-10-22)35-12-14-40-15-13-35/h2-11,16-18,34H,12-15H2,1H3,(H2,31,33)
InChIKey	InChI	1.03	AJOGHKUZDLYXKS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ncc(cc1[S](=O)(=O)Nc2ccccc2F)c3ccc4nc(N)n(c5ccc(cc5)N6CCOCC6)c4c3
SMILES	CACTVS	3.385	COc1ncc(cc1[S](=O)(=O)Nc2ccccc2F)c3ccc4nc(N)n(c5ccc(cc5)N6CCOCC6)c4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1c(cc(cn1)c2ccc3c(c2)n(c(n3)N)c4ccc(cc4)N5CCOCC5)S(=O)(=O)Nc6ccccc6F
SMILES	OpenEye OEToolkits	2.0.6	COc1c(cc(cn1)c2ccc3c(c2)n(c(n3)N)c4ccc(cc4)N5CCOCC5)S(=O)(=O)Nc6ccccc6F

223532

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