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Summary Geometry Related PDB entries

37F

Summary

Name:	N-[2-(4-methylpiperazin-1-yl)-5-(quinolin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
Formula:	C27 H24 F3 N5 O2
Formal charge:	0
Formula weight:	507.507 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[2-(4-methylpiperazin-1-yl)-5-(quinolin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
OpenEye OEToolkits	1.7.6	N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)C1=CC(=O)NC=C1C(=O)Nc5c(N2CCN(C)CC2)ccc(c3cc4ccccc4nc3)c5
InChI	InChI	1.03	InChI=1S/C27H24F3N5O2/c1-34-8-10-35(11-9-34)24-7-6-17(19-12-18-4-2-3-5-22(18)31-15-19)13-23(24)33-26(37)20-16-32-25(36)14-21(20)27(28,29)30/h2-7,12-16H,8-11H2,1H3,(H,32,36)(H,33,37)
InChIKey	InChI	1.03	BHSUCGLRVZHATB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cnc5ccccc5c4
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cnc5ccccc5c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc5ccccc5nc4
SMILES	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc5ccccc5nc4

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PDB entries from 2024-08-07

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