BioLiP

PDB

BioLiP

PDB CCD ID:

1RV

Number of entries in BioLiP:

Chemical formula:

C9 H9 N5 O2 S2

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)

InChIKey:

JVENGIHWHCEXOC-UHFFFAOYSA-N

SMILES:

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

Name:

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

ZINC:

ZINC000007603518

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).