Chemical Components in the PDB

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A80 : Summary

Code

A80

One-letter code

X

Molecule name

4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid
OpenEye OEToolkits 1.7.2 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid

Formula

C22 H25 N O3

Formal charge

0

Molecular weight

351.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)C(=O)Nc2ccc3c(c2)C(CCC3(C)C)(C)C
SMILES CACTVS 3.370 CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
SMILES OpenEye OEToolkits 1.7.2 CC1(CCC(c2c1ccc(c2)NC(=O)c3ccc(cc3)C(=O)O)(C)C)C
Canonical SMILES CACTVS 3.370 CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Canonical SMILES OpenEye OEToolkits 1.7.2 CC1(CCC(c2c1ccc(c2)NC(=O)c3ccc(cc3)C(=O)O)(C)C)C

IUPAC InChI

InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)

IUPAC InChI key

MUTNCGKQJGXKEM-UHFFFAOYSA-N
A80

wwPDB Information

Atom count

51 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-09-26

Status

Released

Obsoleted

Not Assigned