BioLiP

PDB

BioLiP

PDB CCD ID:

CER

Number of entries in BioLiP:

Chemical formula:

C12 H19 N O3

InChI:

InChI=1S/C12H19NO3/c1-2-3-4-5-6-7-8-10(14)11(15)9-12(13)16/h2-3,5-6,11,15H,4,7-9H2,1H3,(H2,13,16)/b3-2+,6-5+/t11-/m0/s1

InChIKey:

QEPYZBPOTYDXNA-FECJWDPASA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC=CCC=CCCC(=O)[CH](O)CC(N)=O
CACTVS 3.341	C/C=C/C/C=C/CCC(=O)[C@@H](O)CC(N)=O
OpenEye OEToolkits 1.5.0	C\C=C\C\C=C\CCC(=O)[C@H](CC(=O)N)O
OpenEye OEToolkits 1.5.0	CC=CCC=CCCC(=O)C(CC(=O)N)O
ACDLabs 10.04	O=C(N)CC(O)C(=O)CC/C=C/C/C=C/C

Name:

(2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE;
CERULENIN

ZINC:

ZINC000003872002

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).