BioLiP

PDB

BioLiP

PDB CCD ID:

F24

Number of entries in BioLiP:

Chemical formula:

C18 H30 O5

InChI:

InChI=1S/C18H30O5/c1-13(8-14(2)9-15(3)10-18(22)23)6-4-5-7-17(21)16(11-19)12-20/h9-11,13,16-17,20-21H,4-8,12H2,1-3H3,(H,22,23)/b14-9+,15-10?/t13-,16-,17-/m1/s1

InChIKey:

CJCDMTWCUXKYGF-QPILVHKNSA-N

SMILES:

Software	SMILES
CACTVS 3.370	C[CH](CCCC[CH](O)[CH](CO)C=O)CC(C)=CC(C)=CC(O)=O
ACDLabs 12.01	O=C(O)\C=C(\C=C(/C)CC(CCCCC(O)C(C=O)CO)C)C
OpenEye OEToolkits 1.7.6	C[C@H](CCCC[C@H]([C@@H](CO)C=O)O)CC(=CC(=CC(=O)O)C)C
OpenEye OEToolkits 1.7.6	CC(CCCCC(C(CO)C=O)O)CC(=CC(=CC(=O)O)C)C
CACTVS 3.370	C[C@H](CCCC[C@@H](O)[C@@H](CO)C=O)CC(/C)=C/C(C)=C/C(O)=O

Name:

(7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid;
Antibiotic 1233A, Bound Form

DrugBank:

DB07740

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).