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Summary Geometry Related PDB entries

45B

Summary

Name:	4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}-N-(2-chlorophenyl)benzamide
Formula:	C31 H29 Cl F N7 O3
Formal charge:	0
Formula weight:	602.058 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}-N-(2-chlorophenyl)benzamide
OpenEye OEToolkits	1.5.0	N-(2-chlorophenyl)-4-[[2-[[4-[2-(4-ethanoylpiperazin-1-yl)-2-oxo-ethyl]phenyl]amino]-5-fluoro-pyrimidin-4-yl]amino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N5CCN(C(=O)Cc4ccc(Nc3nc(Nc2ccc(C(=O)Nc1ccccc1Cl)cc2)c(F)cn3)cc4)CC5)C
SMILES_CANONICAL	CACTVS	3.341	CC(=O)N1CCN(CC1)C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(cc4)C(=O)Nc5ccccc5Cl)n3)cc2
SMILES	CACTVS	3.341	CC(=O)N1CCN(CC1)C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(cc4)C(=O)Nc5ccccc5Cl)n3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(=O)N1CCN(CC1)C(=O)Cc2ccc(cc2)Nc3ncc(c(n3)Nc4ccc(cc4)C(=O)Nc5ccccc5Cl)F
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)N1CCN(CC1)C(=O)Cc2ccc(cc2)Nc3ncc(c(n3)Nc4ccc(cc4)C(=O)Nc5ccccc5Cl)F
InChI	InChI	1.03	InChI=1S/C31H29ClFN7O3/c1-20(41)39-14-16-40(17-15-39)28(42)18-21-6-10-24(11-7-21)36-31-34-19-26(33)29(38-31)35-23-12-8-22(9-13-23)30(43)37-27-5-3-2-4-25(27)32/h2-13,19H,14-18H2,1H3,(H,37,43)(H2,34,35,36,38)
InChIKey	InChI	1.03	GAAHSFKFIMENOG-UHFFFAOYSA-N

246905

PDB entries from 2025-12-31

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