BioLiP

PDB

BioLiP

PDB CCD ID:

A1B5A

Number of entries in BioLiP:

Chemical formula:

C13 H18 N4 O2 S

InChI:

InChI=1S/C13H18N4O2S/c1-20-13-10(6-15-8-16-13)5-11(18)17-4-2-3-9(7-17)12(14)19/h6,8-9H,2-5,7H2,1H3,(H2,14,19)/t9-/m0/s1

InChIKey:

VHSVZDNSBFAAEB-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CSc1c(cncn1)CC(=O)N2CCCC(C2)C(=O)N
OpenEye OEToolkits 3.1.0.0	CSc1c(cncn1)CC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385	CSc1ncncc1CC(=O)N2CCC[C@@H](C2)C(N)=O
ACDLabs 14.52	O=C(Cc1cncnc1SC)N1CCCC(C1)C(N)=O
CACTVS 3.385	CSc1ncncc1CC(=O)N2CCC[CH](C2)C(N)=O

Name:

(3S)-1-{[4-(methylsulfanyl)pyrimidin-5-yl]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).