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Summary Geometry Related PDB entries

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Summary

Name:	N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
Formula:	C25 H24 F N5 O2 S
Formal charge:	0
Formula weight:	477.554 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
OpenEye OEToolkits	2.0.7	~{N}-[3-[[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]amino]-4-methoxy-phenyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(cc1)c4c(c3cc(Nc2c(ccc(c2)NC(=O)CC)OC)ncc3)nc(n4)SC)F
InChI	InChI	1.03	InChI=1S/C25H24FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h5-14H,4H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)
InChIKey	InChI	1.03	MALZDUNFVXBWQG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1
SMILES	CACTVS	3.385	CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)OC
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)OC

221371

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