Chemical Components in the PDB

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C1W : Summary

Code

C1W

One-letter code

X

Molecule name

2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid

Formula

C17 H11 Cl2 F N4 O2

Formal charge

0

Molecular weight

393.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cc1Cl
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1Nc2c(cnc(n2)Nc3ccc(c(c3)Cl)C(=O)O)Cl)F
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1Nc2c(cnc(n2)Nc3ccc(c(c3)Cl)C(=O)O)Cl)F

IUPAC InChI

InChI=1S/C17H11Cl2FN4O2/c18-13-7-11(5-6-12(13)16(25)26)23-17-21-8-14(19)15(24-17)22-10-3-1-9(20)2-4-10/h1-8H,(H,25,26)(H2,21,22,23,24)

IUPAC InChI key

WDFNHFCRBOZIRF-UHFFFAOYSA-N
C1W

wwPDB Information

Atom count

37 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-04

Last modified at

2018-10-19

Status

Released

Obsoleted

Not Assigned