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BioLiP Library

PDB CCD ID: MVB
Number of entries in BioLiP: 2
Chemical formula: C18 H26 O4
InChI: InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14-,15-,16-,18-/m0/s1
InChIKey: WWSNTLOVYSRDEL-TVKPWXLESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]1C=CC2=CCC[C@@H]([C@@H]2[C@H]1CC[C@H]3C[C@H](CC(=O)O3)O)O
CACTVS 3.341C[CH]1C=CC2=CCC[CH](O)[CH]2[CH]1CC[CH]3C[CH](O)CC(=O)O3
OpenEye OEToolkits 1.5.0CC1C=CC2=CCCC(C2C1CCC3CC(CC(=O)O3)O)O
CACTVS 3.341C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@H]3C[C@@H](O)CC(=O)O3
ACDLabs 10.04O=C3OC(CCC2C1C(=CCCC1O)C=CC2C)CC(O)C3
Name:(1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL
DrugBank: DB08224
ZINC: ZINC000006416565
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)(download the PDF file).
  • 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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