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Summary Geometry Related PDB entries

7VH

Summary

Name:	5-chloranyl-N-[5-chloranyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
Formula:	C31 H37 Cl2 N7 O3 S
Formal charge:	0
Formula weight:	658.642 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-chloranyl-~{N}-[5-chloranyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C31H37Cl2N7O3S/c1-4-44(41,42)40-20-23(22-7-5-6-8-27(22)40)30-25(33)19-34-31(36-30)35-26-17-24(32)28(18-29(26)43-3)39-11-9-21(10-12-39)38-15-13-37(2)14-16-38/h5-8,17-21H,4,9-16H2,1-3H3,(H,34,35,36)
InChIKey	InChI	1.03	NEVDBLDTOAJSBN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[S](=O)(=O)n1cc(c2ccccc12)c3nc(Nc4cc(Cl)c(cc4OC)N5CCC(CC5)N6CCN(C)CC6)ncc3Cl
SMILES	CACTVS	3.385	CC[S](=O)(=O)n1cc(c2ccccc12)c3nc(Nc4cc(Cl)c(cc4OC)N5CCC(CC5)N6CCN(C)CC6)ncc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)n1cc(c2c1cccc2)c3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CCN(CC6)C)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)n1cc(c2c1cccc2)c3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CCN(CC6)C)Cl)Cl

223532

PDB entries from 2024-08-07

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