Chemical Components in the PDB

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1RV : Summary

Code

1RV

One-letter code

X

Molecule name

2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide
OpenEye OEToolkits 1.7.6 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanoylamino]thiophene-3-carboxamide

Formula

C9 H9 N5 O2 S2

Formal charge

0

Molecular weight

283.33 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1c(scc1)NC(=O)CSc2ncnn2)N
SMILES CACTVS 3.370 NC(=O)c1ccsc1NC(=O)CSc2[nH]ncn2
SMILES OpenEye OEToolkits 1.7.6 c1csc(c1C(=O)N)NC(=O)CSc2[nH]ncn2
Canonical SMILES CACTVS 3.370 NC(=O)c1ccsc1NC(=O)CSc2[nH]ncn2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1csc(c1C(=O)N)NC(=O)CSc2[nH]ncn2

IUPAC InChI

InChI=1S/C9H9N5O2S2/c10-7(16)5-1-2-17-8(5)13-6(15)3-18-9-11-4-12-14-9/h1-2,4H,3H2,(H2,10,16)(H,13,15)(H,11,12,14)

IUPAC InChI key

JVENGIHWHCEXOC-UHFFFAOYSA-N
1RV

wwPDB Information

Atom count

27 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-10

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned