BioLiP

PDB

BioLiP

PDB CCD ID:

A1B3P

Number of entries in BioLiP:

Chemical formula:

C15 H18 N4 O2 S

InChI:

InChI=1S/C15H18N4O2S/c1-22-12-5-3-2-4-11(12)8-14(20)19-7-6-15(21,10-19)13-9-16-18-17-13/h2-5,9,21H,6-8,10H2,1H3,(H,16,17,18)/t15-/m1/s1

InChIKey:

SBDJWGHKLQGOOQ-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1ccccc1CC(=O)N2CC[C@@](O)(C2)c3c[nH]nn3
ACDLabs 14.52	CSc1ccccc1CC(=O)N1CCC(O)(C1)c1c[NH]nn1
CACTVS 3.385	CSc1ccccc1CC(=O)N2CC[C](O)(C2)c3c[nH]nn3
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CC[C@@](C2)(c3c[nH]nn3)O
OpenEye OEToolkits 3.1.0.0	CSc1ccccc1CC(=O)N2CCC(C2)(c3c[nH]nn3)O

Name:

1-[(3R)-3-hydroxy-3-(1H-1,2,3-triazol-4-yl)pyrrolidin-1-yl]-2-[2-(methylsulfanyl)phenyl]ethan-1-one

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).