Chemical Components in the PDB

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BWF : Summary

Code

BWF

One-letter code

X

Molecule name

(2S)-2-[(Z)-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[(~{Z})-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid

Formula

C8 H11 N O5

Formal charge

0

Molecular weight

201.177 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)C=C(O)[CH]1CCCN1C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C1CC(N(C1)C(=O)O)C(=CC(=O)O)O
Canonical SMILES CACTVS 3.385 OC(=O)\C=C(O)\[C@@H]1CCCN1C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1C[C@H](N(C1)C(=O)O)/C(=C/C(=O)O)/O

IUPAC InChI

InChI=1S/C8H11NO5/c10-6(4-7(11)12)5-2-1-3-9(5)8(13)14/h4-5,10H,1-3H2,(H,11,12)(H,13,14)/b6-4-/t5-/m0/s1

IUPAC InChI key

ROSCYVZNGZEOEY-YIWIKUPCSA-N
BWF

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-20

Last modified at

2021-01-05

Status

Released

Obsoleted

Not Assigned