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Summary Geometry Related PDB entries

A1E1C

Summary

Name:	5-chloranyl-~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitro-phenyl]pyrimidine-2,4-diamine
Formula:	C24 H29 Cl N7 O4 P
Formal charge:	0
Formula weight:	545.958 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-chloranyl-~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitro-phenyl]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H29ClN7O4P/c1-30-9-11-31(12-10-30)19-14-21(36-2)18(13-20(19)32(33)34)28-24-26-15-16(25)23(29-24)27-17-7-5-6-8-22(17)37(3,4)35/h5-8,13-15H,9-12H2,1-4H3,(H2,26,27,28,29)
InChIKey	InChI	1.06	JPGNRNMUXAFODV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(N2CCN(C)CC2)c(cc1Nc3ncc(Cl)c(Nc4ccccc4[P](C)(C)=O)n3)[N+]([O-])=O
SMILES	CACTVS	3.385	COc1cc(N2CCN(C)CC2)c(cc1Nc3ncc(Cl)c(Nc4ccccc4[P](C)(C)=O)n3)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)c2cc(c(cc2[N+](=O)[O-])Nc3ncc(c(n3)Nc4ccccc4P(=O)(C)C)Cl)OC
SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)c2cc(c(cc2[N+](=O)[O-])Nc3ncc(c(n3)Nc4ccccc4P(=O)(C)C)Cl)OC

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