BioLiP

PDB

BioLiP

PDB CCD ID:

1X9

Number of entries in BioLiP:

Chemical formula:

C12 H17 N O3

InChI:

InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1

InChIKey:

GVEZIHKRYBHEFX-NQQPLRFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC=CCC=CCCC(=O)[CH]1O[CH]1C(N)=O
ACDLabs 12.01	O=C(CC/C=C/C/C=C/C)C1OC1C(=O)N
OpenEye OEToolkits 1.7.6	CC=CCC=CCCC(=O)C1C(O1)C(=O)N
CACTVS 3.385	C\C=C\C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O
OpenEye OEToolkits 1.7.6	C/C=C/C/C=C/CCC(=O)[C@@H]1[C@@H](O1)C(=O)N

Name:

Cerulenin;
(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide

ChEMBL:

CHEMBL45627

DrugBank:

DB01034

ZINC:

ZINC000004102315

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).