BioLiP

PDB

BioLiP

PDB CCD ID:

A1IWA

Number of entries in BioLiP:

Chemical formula:

C16 H19 N O4

InChI:

InChI=1S/C16H19NO4/c1-3-8-20-13-6-4-12(5-7-13)9-14-16(21-11(2)18)15(19)10-17-14/h1,4-7,14-17,19H,8-10H2,2H3/t14-,15+,16+/m1/s1

InChIKey:

ZCMDJPGGPUGBJT-PMPSAXMXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)O[CH]1[CH](O)CN[CH]1Cc2ccc(OCC#C)cc2
CACTVS 3.385	CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc2ccc(OCC#C)cc2
OpenEye OEToolkits 2.0.7	CC(=O)OC1C(CNC1Cc2ccc(cc2)OCC#C)O
OpenEye OEToolkits 2.0.7	CC(=O)O[C@@H]1[C@H](CN[C@@H]1Cc2ccc(cc2)OCC#C)O

Name:

[(2R,3S,4S)-4-oxidanyl-2-[(4-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl] ethanoate

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).