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Summary Geometry Related PDB entries

5EW

Summary

Name:	6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one
Formula:	C26 H24 Cl N7 O
Formal charge:	0
Formula weight:	485.968 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one
OpenEye OEToolkits	1.9.2	3-[6-chloranyl-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]pyridin-3-yl]-1,4-dimethyl-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(nc(ccn1)NC)Nc2cc5c(cc2)cc(C)n5c3c(ncc(c3)C=4C(=O)N(C=CC=4C)C)Cl
InChI	InChI	1.03	InChI=1S/C26H24ClN7O/c1-15-8-10-33(4)25(35)23(15)18-12-21(24(27)30-14-18)34-16(2)11-17-5-6-19(13-20(17)34)31-26-29-9-7-22(28-3)32-26/h5-14H,1-4H3,(H2,28,29,31,32)
InChIKey	InChI	1.03	UFLRBTMJLDXXGQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1ccnc(Nc2ccc3cc(C)n(c4cc(cnc4Cl)C5=C(C)C=CN(C)C5=O)c3c2)n1
SMILES	CACTVS	3.385	CNc1ccnc(Nc2ccc3cc(C)n(c4cc(cnc4Cl)C5=C(C)C=CN(C)C5=O)c3c2)n1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc2ccc(cc2n1c3cc(cnc3Cl)C4=C(C=CN(C4=O)C)C)Nc5nccc(n5)NC
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc2ccc(cc2n1c3cc(cnc3Cl)C4=C(C=CN(C4=O)C)C)Nc5nccc(n5)NC

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PDB entries from 2024-10-09

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