BioLiP

PDB

BioLiP

PDB CCD ID:

HVV

Number of entries in BioLiP:

Chemical formula:

C12 H19 N O3

InChI:

InChI=1S/C12H19NO3/c1-2-3-4-5-6-7-8-12(16)10(14)9-11(15)13-12/h2-3,5-6,10,14,16H,4,7-9H2,1H3,(H,13,15)/b3-2+,6-5+/t10-,12+/m0/s1

InChIKey:

VIMHNMLESUAQPL-JFDNTZKISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C/C=C/C/C=C/CC[C@]1([C@H](CC(=O)N1)O)O
CACTVS 3.385	CC=CCC=CCC[C]1(O)NC(=O)C[CH]1O
ACDLabs 12.01	C\C=C\CC=[C@H]CCC1(NC(=O)CC1O)O
CACTVS 3.385	C\C=C\C\C=C\CC[C@]1(O)NC(=O)C[C@@H]1O
OpenEye OEToolkits 2.0.6	CC=CCC=CCCC1(C(CC(=O)N1)O)O

Name:

(4S,5R)-4,5-dihydroxy-5-[(3E,6E)-octa-3,6-dien-1-yl]pyrrolidin-2-one;
cerulenin, bound form

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).