Chemical Components in the PDB

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OD4 : Summary

Code

OD4

One-letter code

X

Molecule name

4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxylic acid
OpenEye OEToolkits 2.0.7 4-[5-(3-azanylpropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxylic acid

Formula

C17 H16 N2 O3 S2

Formal charge

0

Molecular weight

360.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c3ccc(c2c1c(sc(C(=O)O)c1)ccc2)s3)(NCCCN)=O
SMILES CACTVS 3.385 NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c2cc(sc2c1)C(=O)O)c3ccc(s3)C(=O)NCCCN
Canonical SMILES CACTVS 3.385 NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c2cc(sc2c1)C(=O)O)c3ccc(s3)C(=O)NCCCN

IUPAC InChI

InChI=1S/C17H16N2O3S2/c18-7-2-8-19-16(20)14-6-5-13(23-14)10-3-1-4-12-11(10)9-15(24-12)17(21)22/h1,3-6,9H,2,7-8,18H2,(H,19,20)(H,21,22)

IUPAC InChI key

PPVOHCUEWCXUEU-UHFFFAOYSA-N
OD4

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-20

Last modified at

2019-12-11

Status

Released

Obsoleted

Not Assigned