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BioLiP

PDB CCD ID: 1PL
Number of entries in BioLiP: 2
Chemical formula: C15 H22 O2
InChI: InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m0/s1
InChIKey: DCFDRCCHOOORSB-JOXOIDLHSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C1=CC3C2(C1CCC2C)CC(C)(C)C3
OpenEye OEToolkits 1.5.0CC1CCC2C13CC(CC3C=C2C(=O)O)(C)C
OpenEye OEToolkits 1.5.0C[C@H]1CC[C@H]2[C@@]13CC(C[C@@H]3C=C2C(=O)O)(C)C
CACTVS 3.341C[C@H]1CC[C@@H]2C(=C[C@H]3CC(C)(C)C[C@@]123)C(O)=O
CACTVS 3.341C[CH]1CC[CH]2C(=C[CH]3CC(C)(C)C[C]123)C(O)=O
Name:(1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid
DrugBank: DB06903
ZINC: ZINC000035465268
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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