BioLiP

PDB

BioLiP

PDB CCD ID:

YDK

Number of entries in BioLiP:

Chemical formula:

C17 H20 N4 O2 S

InChI:

InChI=1S/C17H20N4O2S/c18-17(23)21-16-13(15(22)20-12-7-4-8-19-10-12)9-14(24-16)11-5-2-1-3-6-11/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/m0/s1

InChIKey:

UXZRCIBKIDILEF-LBPRGKRZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc2sc(cc2C(=O)NC1CCCNC1)c3ccccc3)N
CACTVS 3.370	NC(=O)Nc1sc(cc1C(=O)N[CH]2CCCNC2)c3ccccc3
OpenEye OEToolkits 1.7.0	c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O)NC3CCCNC3
OpenEye OEToolkits 1.7.0	c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O)N[C@H]3CCCNC3
CACTVS 3.370	NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccccc3

Name:

2-(CARBAMOYLAMINO)-5-PHENYL-N-[(3S)-PIPERIDIN-3-YL]THIOPHENE-3-CARBOXAMIDE

ChEMBL:

CHEMBL487273

ZINC:

ZINC000045498140

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).