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BioLiP

PDB CCD ID: T73
Number of entries in BioLiP: 3
Chemical formula: C17 H22 O3
InChI: InChI=1S/C17H22O3/c1-16(2)12-8-9-17(16,3)14(10-12)20-15(19)11-4-6-13(18)7-5-11/h4-7,12,14,18H,8-10H2,1-3H3/t12-,14+,17+/m0/s1
InChIKey: WZBMPPVYPMMRNT-DXCKQFNASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)c3ccc(cc3)O
CACTVS 3.385CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OC(=O)c3ccc(O)cc3
ACDLabs 12.01O=C(OC1C2(C(C(C1)CC2)(C)C)C)c3ccc(cc3)O
CACTVS 3.385CC1(C)[CH]2CC[C]1(C)[CH](C2)OC(=O)c3ccc(O)cc3
OpenEye OEToolkits 2.0.4CC1(C2CCC1(C(C2)OC(=O)c3ccc(cc3)O)C)C
Name:(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate
ZINC: ZINC000002146360
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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