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Summary Geometry Related PDB entries

VO7

Summary

Name:	N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
Synonyms:	AZ5104
Formula:	C27 H31 N7 O2
Formal charge:	0
Formula weight:	485.581 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)prop-2-enamide
OpenEye OEToolkits	2.0.7	~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-5-[[4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-phenyl]prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(NC([C@H]=C)=O)c(cc(c1Nc4nc(c2c3c(nc2)cccc3)ccn4)OC)N(C)CCN(C)C
InChI	InChI	1.03	InChI=1S/C27H31N7O2/c1-6-26(35)30-22-15-23(25(36-5)16-24(22)34(4)14-13-33(2)3)32-27-28-12-11-21(31-27)19-17-29-20-10-8-7-9-18(19)20/h6-12,15-17,29H,1,13-14H2,2-5H3,(H,30,35)(H,28,31,32)
InChIKey	InChI	1.03	IQNVEOMHJHBNHC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3c[nH]c4ccccc34
SMILES	CACTVS	3.385	COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3c[nH]c4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)CCN(C)c1cc(c(cc1NC(=O)C=C)Nc2nccc(n2)c3c[nH]c4c3cccc4)OC
SMILES	OpenEye OEToolkits	2.0.7	CN(C)CCN(C)c1cc(c(cc1NC(=O)C=C)Nc2nccc(n2)c3c[nH]c4c3cccc4)OC

223532

數據於2024-08-07公開中

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