BioLiP

PDB

BioLiP

PDB CCD ID:

A1B4U

Number of entries in BioLiP:

Chemical formula:

C16 H21 N3 O2 S

InChI:

InChI=1S/C16H21N3O2S/c17-15(20)11-4-3-9-19(10-11)16(21)18-13-5-1-2-6-14(13)22-12-7-8-12/h1-2,5-6,11-12H,3-4,7-10H2,(H2,17,20)(H,18,21)/t11-/m0/s1

InChIKey:

NRHXRDKTQQQCFH-NSHDSACASA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Nc1ccccc1SC1CC1)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)NC(=O)N2CCC[C@@H](C2)C(=O)N)SC3CC3
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)NC(=O)N2CCCC(C2)C(=O)N)SC3CC3
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Nc2ccccc2SC3CC3
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Nc2ccccc2SC3CC3

Name:

(3S)-N~1~-[2-(cyclopropylsulfanyl)phenyl]piperidine-1,3-dicarboxamide

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).