BioLiP

PDB

BioLiP

PDB CCD ID:

A1B2S

Number of entries in BioLiP:

Chemical formula:

C13 H22 N2 O2 S

InChI:

InChI=1S/C13H22N2O2S/c1-18-9-13(4-5-13)7-11(16)15-6-2-3-10(8-15)12(14)17/h10H,2-9H2,1H3,(H2,14,17)/t10-/m0/s1

InChIKey:

HUXPZZDRMFMXBF-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CSCC1(CC1)CC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385	CSCC1(CC1)CC(=O)N2CCC[CH](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0	CSCC1(CC1)CC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	CSCC1(CC1)CC(=O)N2CCC[C@@H](C2)C(N)=O
ACDLabs 14.52	O=C(CC1(CSC)CC1)N1CCCC(C1)C(N)=O

Name:

(3S)-1-({1-[(methylsulfanyl)methyl]cyclopropyl}acetyl)piperidine-3-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).