BioLiP

PDB

BioLiP

PDB CCD ID:

Y0D

Number of entries in BioLiP:

Chemical formula:

C14 H19 N3 O2 S

InChI:

InChI=1S/C14H19N3O2S/c18-13(12-2-1-9-20-12)16-5-7-17(8-6-16)14(19)15-10-11-3-4-11/h1-2,9,11H,3-8,10H2,(H,15,19)

InChIKey:

JVDHYYWAYKTYDN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(NCC1CC1)N2CCN(CC2)C(=O)c3sccc3
OpenEye OEToolkits 2.0.7	c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3
ACDLabs 12.01	N(CC1CC1)C(N3CCN(C(=O)c2cccs2)CC3)=O

Name:

N-(cyclopropylmethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

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).