SEQ2FUN

BioLiP

PDB CCD ID: A9H
Number of entries in BioLiP: 1
Chemical formula: C20 H30 O2
InChI: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
InChIKey: RSWGJHLUYNHPMX-ONCXSQPRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1
OpenEye OEToolkits 1.9.2CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C
CACTVS 3.385CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(O)=O)[CH]2CC1
ACDLabs 12.01O=C(O)C1(CCCC2(C3C(=CCC12)C=C(CC3)C(C)C)C)C
OpenEye OEToolkits 1.9.2CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C
Name:Abietic acid
ChEMBL: CHEMBL71893
ZINC: ZINC000002267806
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).