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BioLiP

PDB CCD ID: 1X9
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.385CC=CCC=CCCC(=O)[CH]1O[CH]1C(N)=O
ACDLabs 12.01O=C(CC/C=C/C/C=C/C)C1OC1C(=O)N
OpenEye OEToolkits 1.7.6CC=CCC=CCCC(=O)C1C(O1)C(=O)N
CACTVS 3.385C\C=C\C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O
OpenEye OEToolkits 1.7.6C/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, Peter L 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).

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