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BioLiP

PDB CCD ID: MNZ
Number of entries in BioLiP: 1
Chemical formula: C20 H28 O4
InChI: InChI=1S/C20H28O4/c1-13-11-17(21)20(3)15(18(22)23)5-4-6-16(20)19(13,2)9-7-14-8-10-24-12-14/h5,8,10,12-13,16-17,21H,4,6-7,9,11H2,1-3H3,(H,22,23)/t13-,16-,17+,19+,20+/m1/s1
InChIKey: XWKYXEIGWQYOCY-KWLVRGKZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCc3ccoc3)CCC=C2C(=O)O)C)O
CACTVS 3.385C[C@@H]1C[C@H](O)[C@]2(C)[C@H](CCC=C2C(O)=O)[C@@]1(C)CCc3cocc3
OpenEye OEToolkits 2.0.7CC1CC(C2(C(C1(C)CCc3ccoc3)CCC=C2C(=O)O)C)O
CACTVS 3.385C[CH]1C[CH](O)[C]2(C)[CH](CCC=C2C(O)=O)[C]1(C)CCc3cocc3
Name:(4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid
ChEMBL: CHEMBL4597597
ZINC: ZINC000035458855
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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