Chemical Components in the PDB

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86F : Summary

Code

86F

One-letter code

X

Molecule name

(3~{S})-1-(iminomethyl)-~{N}-pent-4-ynyl-pyrrolidine-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl (3~{S})-3-(pent-4-ynylcarbamoyl)pyrrolidine-1-carboximidothioate

Formula

C12 H19 N3 O S

Formal charge

0

Molecular weight

253.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CSC(=N)N1CC[CH](C1)C(=O)NCCCC#C
SMILES OpenEye OEToolkits 2.0.7 CSC(=N)N1CCC(C1)C(=O)NCCCC#C
Canonical SMILES CACTVS 3.385 CSC(=N)N1CC[C@@H](C1)C(=O)NCCCC#C
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/N1CC[C@@H](C1)C(=O)NCCCC#C)\SC

IUPAC InChI

InChI=1S/C12H19N3OS/c1-3-4-5-7-14-11(16)10-6-8-15(9-10)12(13)17-2/h1,10,13H,4-9H2,2H3,(H,14,16)/b13-12-/t10-/m0/s1

IUPAC InChI key

WCNBRLZMISSXRP-AGKQBQDBSA-N
86F

wwPDB Information

Atom count

36 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-07-10

Last modified at

2024-01-26

Status

Released

Obsoleted

Not Assigned