Chemical Components in the PDB

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C05 : Summary

Code

C05

One-letter code

X

Molecule name

(2~{R})-2-[(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-~{N}-(furan-2-ylmethyl)propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-[(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-~{N}-(furan-2-ylmethyl)propanamide

Formula

C14 H19 N5 O2 S

Formal charge

0

Molecular weight

321.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](Sc1nnnn1C2CCCC2)C(=O)NCc3occc3
SMILES OpenEye OEToolkits 2.0.6 CC(C(=O)NCc1ccco1)Sc2nnnn2C3CCCC3
Canonical SMILES CACTVS 3.385 C[C@@H](Sc1nnnn1C2CCCC2)C(=O)NCc3occc3
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](C(=O)NCc1ccco1)Sc2nnnn2C3CCCC3

IUPAC InChI

InChI=1S/C14H19N5O2S/c1-10(13(20)15-9-12-7-4-8-21-12)22-14-16-17-18-19(14)11-5-2-3-6-11/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,15,20)/t10-/m1/s1

IUPAC InChI key

ADSMFFQFDVVTMR-SNVBAGLBSA-N
C05

wwPDB Information

Atom count

41 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-03

Last modified at

2018-02-02

Status

Released

Obsoleted

Not Assigned