Chemical Components in the PDB

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IPC : Summary

Code

IPC

One-letter code

X

Molecule name

3-[ISOPROPYL(4-METHYLBENZOYL)AMINO]-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{(1-methylethyl)[(4-methylphenyl)carbonyl]amino}-5-phenylthiophene-2-carboxylic acid
OpenEye OEToolkits 1.5.0 3-[(4-methylphenyl)carbonyl-propan-2-yl-amino]-5-phenyl-thiophene-2-carboxylic acid

Formula

C22 H21 N O3 S

Formal charge

0

Molecular weight

379.472 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c2sc(cc2N(C(=O)c1ccc(cc1)C)C(C)C)c3ccccc3
SMILES CACTVS 3.341 CC(C)N(C(=O)c1ccc(C)cc1)c2cc(sc2C(O)=O)c3ccccc3
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)C(=O)N(c2cc(sc2C(=O)O)c3ccccc3)C(C)C
Canonical SMILES CACTVS 3.341 CC(C)N(C(=O)c1ccc(C)cc1)c2cc(sc2C(O)=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)C(=O)N(c2cc(sc2C(=O)O)c3ccccc3)C(C)C

IUPAC InChI

InChI=1S/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)

IUPAC InChI key

LRHXIDOGMBZJFN-UHFFFAOYSA-N
IPC

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned