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Summary Geometry Related PDB entries

0G3

Summary

Name:	N-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylamino)benzamide
Formula:	C32 H29 F N6 O2 S
Formal charge:	0
Formula weight:	580.675 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylamino)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C32H29FN6O2S/c1-4-28(40)36-26-7-5-6-22(18-26)31(41)37-25-14-12-24(13-15-25)35-27-19-21(16-17-34-27)30-29(38-32(42-3)39(30)2)20-8-10-23(33)11-9-20/h5-19H,4H2,1-3H3,(H,34,35)(H,36,40)(H,37,41)
InChIKey	InChI	1.03	UKLFJWKRYNOIGW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3cc(ccn3)c4n(C)c(SC)nc4c5ccc(F)cc5)cc2
SMILES	CACTVS	3.385	CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3cc(ccn3)c4n(C)c(SC)nc4c5ccc(F)cc5)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3cc(ccn3)c4c(nc(n4C)SC)c5ccc(cc5)F
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3cc(ccn3)c4c(nc(n4C)SC)c5ccc(cc5)F

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