Chemical Components in the PDB

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390 : Summary

Code

390

One-letter code

X

Molecule name

4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.7.6 4-[2-[(2-chloranyl-4-fluoranyl-phenyl)amino]-5-methyl-pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1H-pyrrole-2-carboxamide

Formula

C24 H20 Cl2 F N5 O2

Formal charge

0

Molecular weight

500.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)C(NC(=O)c4cc(c2nc(ncc2C)Nc3ccc(F)cc3Cl)cn4)CO
SMILES CACTVS 3.385 Cc1cnc(Nc2ccc(F)cc2Cl)nc1c3c[nH]c(c3)C(=O)N[CH](CO)c4cccc(Cl)c4
SMILES OpenEye OEToolkits 1.7.6 Cc1cnc(nc1c2cc([nH]c2)C(=O)NC(CO)c3cccc(c3)Cl)Nc4ccc(cc4Cl)F
Canonical SMILES CACTVS 3.385 Cc1cnc(Nc2ccc(F)cc2Cl)nc1c3c[nH]c(c3)C(=O)N[C@H](CO)c4cccc(Cl)c4
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(cc4Cl)F

IUPAC InChI

InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1

IUPAC InChI key

WUTVMXLIGHTZJC-OAQYLSRUSA-N
390

wwPDB Information

Atom count

54 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-09

Last modified at

2014-07-18

Status

Released

Obsoleted

Not Assigned