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BioLiP

PDB CCD ID: CAX
Number of entries in BioLiP: 12
Chemical formula: C10 H18 O3
InChI: InChI=1S/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKey: KAXFPJKKGITBPU-RQJHMYQMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@@H]1C(=O)C[C@@H](CC(O)O)C1(C)C
OpenEye OEToolkits 1.5.0CC1C(=O)CC(C1(C)C)CC(O)O
ACDLabs 10.04O=C1C(C)C(C)(C)C(CC(O)O)C1
OpenEye OEToolkits 1.5.0C[C@@H]1C(=O)C[C@H](C1(C)C)CC(O)O
CACTVS 3.341C[CH]1C(=O)C[CH](CC(O)O)C1(C)C
Name:(2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENTANONE;
(2S,4S)-ALPHA-CAMPHOLINIC ACID
DrugBank: DB02906
ZINC: ZINC000012502823
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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