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BioLiP

PDB CCD ID: 36J
Number of entries in BioLiP: 24
Chemical formula: C18 H24 O5
InChI: InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1
InChIKey: FPQFYIAXQDXNOR-QDKLYSGJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CCC[CH](O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 1.9.2CC1CCCC(CCCC=Cc2cc(cc(c2C(=O)O1)O)O)O
CACTVS 3.385C[C@H]1CCC[C@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
OpenEye OEToolkits 1.9.2C[C@H]1CCC[C@@H](CCC/C=C/c2cc(cc(c2C(=O)O1)O)O)O
ACDLabs 12.01O=C1OC(CCCC(O)CCCC=Cc2cc(O)cc(O)c12)C
Name:(3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
ChEMBL: CHEMBL371463
ZINC: ZINC000004025169
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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