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Summary Geometry Related PDB entries

1WY

Summary

Name:	N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
Formula:	C22 H20 Cl N5 O2
Formal charge:	0
Formula weight:	421.88 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
OpenEye OEToolkits	1.7.6	N-[3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-phenyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cc(c(OC)cc1)Nc2ncc(Cl)c(n2)c4c3ccccc3nc4)CC
InChI	InChI	1.03	InChI=1S/C22H20ClN5O2/c1-3-20(29)26-13-8-9-19(30-2)18(10-13)27-22-25-12-16(23)21(28-22)15-11-24-17-7-5-4-6-14(15)17/h4-12,24H,3H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKey	InChI	1.03	WBICYBFULYQLHC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34)c1
SMILES	CACTVS	3.385	CCC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCC(=O)Nc1ccc(c(c1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl)OC
SMILES	OpenEye OEToolkits	1.7.6	CCC(=O)Nc1ccc(c(c1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl)OC

218853

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