BioLiP

PDB

BioLiP

PDB CCD ID:

4WS

Number of entries in BioLiP:

Chemical formula:

C10 H18 N2 O4

InChI:

InChI=1S/C10H18N2O4/c1-5(13)11-4-6-9(15)10(16)8-7(14)2-3-12(6)8/h6-10,14-16H,2-4H2,1H3,(H,11,13)/t6-,7+,8-,9-,10-/m1/s1

InChIKey:

HSDCYPQIPOCAJF-JDDHQFAOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(C)NCC1N2C(C(C1O)O)C(CC2)O
CACTVS 3.385	CC(=O)NC[CH]1[CH](O)[CH](O)[CH]2[CH](O)CCN12
CACTVS 3.385	CC(=O)NC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12
OpenEye OEToolkits 1.9.2	CC(=O)NCC1C(C(C2N1CCC2O)O)O
OpenEye OEToolkits 1.9.2	CC(=O)NC[C@@H]1[C@H]([C@@H]([C@@H]2N1CC[C@@H]2O)O)O

Name:

N-{[(1R,2R,3R,7S,7aR)-1,2,7-trihydroxyhexahydro-1H-pyrrolizin-3-yl]methyl}acetamide

ZINC:

ZINC000263620530

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).