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Summary Geometry Related PDB entries

RAJ

Summary

Name:	N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZAMIDE
Formula:	C29 H29 F3 N6 O
Formal charge:	0
Formula weight:	534.575 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl}-4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzamide
OpenEye OEToolkits	1.5.0	N-[3-(3-dimethylaminopropyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1cc(cc(c1)NC(=O)c2cc(c(cc2)C)Nc3ncccc3c4ncncc4)CCCN(C)C
SMILES_CANONICAL	CACTVS	3.341	CN(C)CCCc1cc(NC(=O)c2ccc(C)c(Nc3ncccc3c4ccncn4)c2)cc(c1)C(F)(F)F
SMILES	CACTVS	3.341	CN(C)CCCc1cc(NC(=O)c2ccc(C)c(Nc3ncccc3c4ccncn4)c2)cc(c1)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1Nc2c(cccn2)c3ccncn3)C(=O)Nc4cc(cc(c4)C(F)(F)F)CCCN(C)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1Nc2c(cccn2)c3ccncn3)C(=O)Nc4cc(cc(c4)C(F)(F)F)CCCN(C)C
InChI	InChI	1.03	InChI=1S/C29H29F3N6O/c1-19-8-9-21(16-26(19)37-27-24(7-4-11-34-27)25-10-12-33-18-35-25)28(39)36-23-15-20(6-5-13-38(2)3)14-22(17-23)29(30,31)32/h4,7-12,14-18H,5-6,13H2,1-3H3,(H,34,37)(H,36,39)
InChIKey	InChI	1.03	OHHGYJBFPVJURR-UHFFFAOYSA-N

227111

PDB entries from 2024-11-06

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