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BioLiP

PDB CCD ID: AJA
Number of entries in BioLiP: 9
Chemical formula: C25 H36 O4
InChI: InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1
InChIKey: YCHYFHOSGQABSW-RTBURBONSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCC(C)(C)c1cc(c2c(c1)OC([C@H]3[C@H]2CC(=CC3)C(=O)O)(C)C)O
ACDLabs 10.04O=C(O)C3=CCC1C(c2c(OC1(C)C)cc(cc2O)C(C)(C)CCCCCC)C3
OpenEye OEToolkits 1.5.0CCCCCCC(C)(C)c1cc(c2c(c1)OC(C3C2CC(=CC3)C(=O)O)(C)C)O
CACTVS 3.341CCCCCCC(C)(C)c1cc(O)c2[CH]3CC(=CC[CH]3C(C)(C)Oc2c1)C(O)=O
CACTVS 3.341CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=CC[C@H]3C(C)(C)Oc2c1)C(O)=O
Name:(6AR,10AR)-3-(1,1-DIMETHYLHEPTYL)-1-HYDROXY-6,6-DIMETHYL-6A,7,10,10A-TETRAHYDRO-6H-BENZO[C]CHROMENE-9-CARBOXYLIC ACID;
AJULEMIC ACID;
CT-3;
IP-751;
1',1'-DIMETHYLHEPTYL-DELTA8-TETRAHYDROCANNABINOL-11-OIC ACID
ChEMBL: CHEMBL456341
DrugBank: DB12193
ZINC: ZINC000001905712
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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