Chemical Components in the PDB

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JYH : Summary

Code

JYH

One-letter code

X

Molecule name

4-{[(8-phenylnaphthalen-2-yl)carbonyl]amino}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(8-phenylnaphthalen-2-yl)carbonyl]amino}benzoic acid
OpenEye OEToolkits 1.7.6 4-[(8-phenylnaphthalen-2-yl)carbonylamino]benzoic acid

Formula

C24 H17 N O3

Formal charge

0

Molecular weight

367.397 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc(cc1)C(=O)O)c4cc3c(c2ccccc2)cccc3cc4
SMILES CACTVS 3.370 OC(=O)c1ccc(NC(=O)c2ccc3cccc(c4ccccc4)c3c2)cc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2cccc3c2cc(cc3)C(=O)Nc4ccc(cc4)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccc(NC(=O)c2ccc3cccc(c4ccccc4)c3c2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2cccc3c2cc(cc3)C(=O)Nc4ccc(cc4)C(=O)O

IUPAC InChI

InChI=1S/C24H17NO3/c26-23(25-20-13-11-18(12-14-20)24(27)28)19-10-9-17-7-4-8-21(22(17)15-19)16-5-2-1-3-6-16/h1-15H,(H,25,26)(H,27,28)

IUPAC InChI key

BVFVCDJTSNPOPW-UHFFFAOYSA-N
JYH

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-08

Last modified at

2014-03-14

Status

Released

Obsoleted

Not Assigned