English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

7TJ

Summary

Name:	N-[4-(2-CHLORO-5-METHYLPYRIMIDIN-4-YL)PHENYL]-2,4-DIHYDROXY-N-(4-{[(TRIFLUOROACETYL)AMINO]METHYL}BENZYL)BENZAMIDE
Formula:	C28 H22 Cl F3 N4 O4
Formal charge:	0
Formula weight:	570.947 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-(4-{[(trifluoroacetyl)amino]methyl}benzyl)benzamide
OpenEye OEToolkits	1.7.6	N-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,4-bis(oxidanyl)-N-[[4-[[2,2,2-tris(fluoranyl)ethanoylamino]methyl]phenyl]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4nc(c3ccc(N(C(=O)c1ccc(O)cc1O)Cc2ccc(cc2)CNC(=O)C(F)(F)F)cc3)c(cn4)C
InChI	InChI	1.03	InChI=1S/C28H22ClF3N4O4/c1-16-13-34-27(29)35-24(16)19-6-8-20(9-7-19)36(25(39)22-11-10-21(37)12-23(22)38)15-18-4-2-17(3-5-18)14-33-26(40)28(30,31)32/h2-13,37-38H,14-15H2,1H3,(H,33,40)
InChIKey	InChI	1.03	JGLCKAMQSKRYAP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)(F)F)cc3)C(=O)c4ccc(O)cc4O
SMILES	CACTVS	3.385	Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)(F)F)cc3)C(=O)c4ccc(O)cc4O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cnc(nc1c2ccc(cc2)N(Cc3ccc(cc3)CNC(=O)C(F)(F)F)C(=O)c4ccc(cc4O)O)Cl
SMILES	OpenEye OEToolkits	1.7.6	Cc1cnc(nc1c2ccc(cc2)N(Cc3ccc(cc3)CNC(=O)C(F)(F)F)C(=O)c4ccc(cc4O)O)Cl

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon