SEQ2FUN

BioLiP

PDB CCD ID: AFB
Number of entries in BioLiP: 7
Chemical formula: C16 H24 O4
InChI: InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
InChIKey: KQNZDYYTLMIZCT-KQPMLPITSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O
OpenEye OEToolkits 1.5.0C[C@H]1CCC\C=C\[C@@H]2C[C@@H](C[C@H]2[C@@H](\C=C\C(=O)O1)O)O
CACTVS 3.341C[CH]1CCCC=C[CH]2C[CH](O)C[CH]2[CH](O)C=CC(=O)O1
CACTVS 3.341C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
ACDLabs 10.04O=C1OC(CCCC=CC2C(C(O)C=C1)CC(O)C2)C
Name:1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-METHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE;
BREFELDIN A
ChEMBL: CHEMBL19980
DrugBank: DB07348
ZINC: ZINC000012371944
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).