Chemical Components in the PDB

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68Q : Summary

Code

68Q

One-letter code

X

Molecule name

3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid
OpenEye OEToolkits 2.0.4 3-[(3,4-dichlorophenyl)carbamoylamino]benzoic acid

Formula

C14 H10 Cl2 N2 O3

Formal charge

0

Molecular weight

325.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)c1cccc(c1)NC(=O)Nc2cc(Cl)c(cc2)Cl
SMILES CACTVS 3.385 OC(=O)c1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1
SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)NC(=O)Nc2ccc(c(c2)Cl)Cl)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)NC(=O)Nc2ccc(c(c2)Cl)Cl)C(=O)O

IUPAC InChI

InChI=1S/C14H10Cl2N2O3/c15-11-5-4-10(7-12(11)16)18-14(21)17-9-3-1-2-8(6-9)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)

IUPAC InChI key

RAPJIPXYCVHSNT-UHFFFAOYSA-N
68Q

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-17

Last modified at

2016-08-12

Status

Released

Obsoleted

Not Assigned