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



BWF : Atoms of Molecule

Total Number of Atoms: 25
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -1.755 1.453 0.083
2 O3 O O1 N N N 0 -0.862 2.109 0.583
3 N5 N N1 N N N 0 -1.694 0.107 0.102
4 C6 C C2 S N N 0 -0.611 -0.694 0.692
5 C7 C C3 N N N 0 -0.984 -2.179 0.503
6 C8 C C4 N N N 0 -2.524 -2.131 0.321
7 C9 C C5 N N N 0 -2.706 -0.807 -0.459
8 C10 C C6 N N N 0 0.688 -0.398 -0.013
9 O11 O O2 N N N 0 0.766 -0.503 -1.354
10 C12 C C7 N N N 0 1.769 -0.027 0.697
11 C13 C C8 N N N 0 3.029 0.081 0.062
12 O14 O O3 N N N 0 3.158 -0.263 -1.098
13 O16 O O4 N N N 0 4.088 0.566 0.743
14 H2 H H2 N N N 0 -0.517 -0.465 1.754
15 H3 H H3 N N N 0 -0.503 -2.587 -0.386
16 H4 H H4 N N N 0 -0.715 -2.76 1.385
17 H5 H H5 N N N 0 -2.876 -2.982 -0.262
18 H6 H H6 N N N 0 -3.03 -2.085 1.286
19 H7 H H7 N N N 0 -3.709 -0.41 -0.304
20 H8 H H8 N N N 0 -2.52 -0.965 -1.521
21 H9 H H9 N N N 0 1.588 -0.209 -1.77
22 H10 H H10 N N N 0 1.675 0.187 1.752
23 H11 H H11 N N N 0 4.905 0.603 0.227
24 O1 O O5 N N N 0 -2.807 2.071 -0.486
25 H1 H H1 N N N 0 -2.806 3.038 -0.476



BWF : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C8 C C sing 1.55 N N
2 C9 N5 C N sing 1.47 N N
3 C8 C7 C C sing 1.55 N N
4 C1 N5 C N sing 1.35 N N
5 C1 O3 C O doub 1.22 N N
6 N5 C6 N C sing 1.47 N N
7 C7 C6 C C sing 1.54 N N
8 C6 C10 C C sing 1.51 N N
9 C12 C10 C C doub 1.35 Z N
10 C12 C13 C C sing 1.42 N N
11 C10 O11 C O sing 1.35 N N
12 O14 C13 O C doub 1.22 N N
13 C13 O16 C O sing 1.35 N N
14 C6 H2 C H sing 1.09 N N
15 C7 H3 C H sing 1.09 N N
16 C7 H4 C H sing 1.09 N N
17 C8 H5 C H sing 1.09 N N
18 C8 H6 C H sing 1.09 N N
19 C9 H7 C H sing 1.09 N N
20 C9 H8 C H sing 1.09 N N
21 O11 H9 O H sing 0.97 N N
22 C12 H10 C H sing 1.08 N N
23 O16 H11 O H sing 0.97 N N
24 C1 O1 C O sing 1.35 N N
25 O1 H1 O H sing 0.97 N N



BWF : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
BWF 6m06 Open in New Window Bound ligand 2 1