Chemical Components in the PDB

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J7G : Summary

Code

J7G

One-letter code

X

Molecule name

3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid
OpenEye OEToolkits 2.0.6 3-[2-[4-[(2-chloranylpyridin-4-yl)carbamoylamino]pyridin-2-yl]ethynyl]benzoic acid

Formula

C20 H13 Cl N4 O3

Formal charge

0

Molecular weight

392.795 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(Nc2cc(C#Cc1cccc(c1)C(O)=O)ncc2)Nc3cc(Cl)ncc3
SMILES CACTVS 3.385 OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl

IUPAC InChI

InChI=1S/C20H13ClN4O3/c21-18-12-17(7-9-23-18)25-20(28)24-16-6-8-22-15(11-16)5-4-13-2-1-3-14(10-13)19(26)27/h1-3,6-12H,(H,26,27)(H2,22,23,24,25,28)

IUPAC InChI key

ATBXCKLXXDLBAC-UHFFFAOYSA-N
J7G

wwPDB Information

Atom count

41 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-20

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned