Chemical Components in the PDB

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V91 : Summary

Code

V91

One-letter code

X

Molecule name

N-(5-{3-[(2S)-1,3-thiazolidin-2-yl]azetidine-1-carbonyl}thiophen-2-yl)-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl}-L-prolinamide
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-[5-[3-(1,3-thiazol-2-yl)azetidin-1-yl]carbonylthiophen-2-yl]pyrrolidine-2-carboxamide

Formula

C16 H18 N4 O2 S2

Formal charge

0

Molecular weight

362.47 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C1CCCN1)(Nc4ccc(C(N2CC(C2)c3nccs3)=O)s4)=O
SMILES CACTVS 3.385 O=C(Nc1sc(cc1)C(=O)N2CC(C2)c3sccn3)[CH]4CCCN4
SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1C(=O)N2CC(C2)c3nccs3)NC(=O)C4CCCN4
Canonical SMILES CACTVS 3.385 O=C(Nc1sc(cc1)C(=O)N2CC(C2)c3sccn3)[C@@H]4CCCN4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1C(=O)N2CC(C2)c3nccs3)NC(=O)[C@@H]4CCCN4

IUPAC InChI

InChI=1S/C16H18N4O2S2/c21-14(11-2-1-5-17-11)19-13-4-3-12(24-13)16(22)20-8-10(9-20)15-18-6-7-23-15/h3-4,6-7,10-11,17H,1-2,5,8-9H2,(H,19,21)/t11-/m0/s1

IUPAC InChI key

XXEFZFWFYAPRID-NSHDSACASA-N
V91

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-20

Last modified at

2021-07-16

Status

Released

Obsoleted

Not Assigned