BioLiP

PDB

BioLiP

PDB CCD ID:

HN2

Number of entries in BioLiP:

Chemical formula:

C16 H21 N O4

InChI:

InChI=1S/C16H21NO4/c18-12-7-6-11(17-9-14(20)16(21)15(12)17)8-13(19)10-4-2-1-3-5-10/h1-5,11-12,14-16,18,20-21H,6-9H2/t11-,12-,14-,15-,16-/m1/s1

InChIKey:

HEBIMHSFXQMUTK-CCECPURYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C(=O)C[C@H]2CC[C@H]([C@H]3[N@]2C[C@H]([C@H]3O)O)O
CACTVS 3.341	O[C@@H]1CC[C@H](CC(=O)c2ccccc2)N3C[C@@H](O)[C@@H](O)[C@@H]13
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C(=O)CC2CCC(C3N2CC(C3O)O)O
CACTVS 3.341	O[CH]1CC[CH](CC(=O)c2ccccc2)N3C[CH](O)[CH](O)[CH]13
ACDLabs 10.04	O=C(c1ccccc1)CC2N3C(C(O)CC2)C(O)C(O)C3

Name:

1-phenyl-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone;
(1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(phenyl)ethyl]-1,2,8-trihydroxy-indolizidine

ZINC:

ZINC000058633012

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).