Chemical Components in the PDB

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OTA : Summary

Code

OTA

One-letter code

X

Molecule name

2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(carboxycarbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
OpenEye OEToolkits 1.5.0 2-(carboxycarbonylamino)-4,5,6,7-tetrahydrothieno[5,4-c]pyridine-3-carboxylic acid

Formula

C10 H10 N2 O5 S

Formal charge

0

Molecular weight

270.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2
SMILES CACTVS 3.341 OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1CNCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CNCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)

IUPAC InChI key

ZIBMATWHOAGNTR-UHFFFAOYSA-N
OTA

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-04-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned