Chemical Components in the PDB

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OPA : Summary

Code

OPA

One-letter code

X

Molecule name

2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(carboxycarbonyl)amino]-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid
OpenEye OEToolkits 1.5.0 2-(carboxycarbonylamino)-5,7-dihydro-4H-thieno[5,4-c]pyran-3-carboxylic acid

Formula

C10 H9 N O6 S

Formal charge

0

Molecular weight

271.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2
SMILES CACTVS 3.341 OC(=O)C(=O)Nc1sc2COCCc2c1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1COCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C(=O)Nc1sc2COCCc2c1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1COCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C10H9NO6S/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)

IUPAC InChI key

SNNOZMNTPOIDSI-UHFFFAOYSA-N
OPA

wwPDB Information

Atom count

27 (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