Chemical Components in the PDB

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1E7 : Summary

Code

1E7

One-letter code

X

Molecule name

6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
OpenEye OEToolkits 1.7.6 6-[2-[(5-chloranyl-2-methoxy-phenyl)amino]-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylic acid

Formula

C15 H13 Cl N2 O4 S

Formal charge

0

Molecular weight

352.793 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(c(OC)cc1)NC(=O)CSc2ncc(cc2)C(=O)O
SMILES CACTVS 3.370 COc1ccc(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl
Canonical SMILES CACTVS 3.370 COc1ccc(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl

IUPAC InChI

InChI=1S/C15H13ClN2O4S/c1-22-12-4-3-10(16)6-11(12)18-13(19)8-23-14-5-2-9(7-17-14)15(20)21/h2-7H,8H2,1H3,(H,18,19)(H,20,21)

IUPAC InChI key

XMYZLTXLDRMRAM-UHFFFAOYSA-N
1E7

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-18

Last modified at

2013-01-18

Status

Released

Obsoleted

Not Assigned