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BioLiP

PDB CCD ID: NE4
Number of entries in BioLiP: 2
Chemical formula: C20 H30 O2
InChI: InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1
InChIKey: NIKHGUQULKYIGE-OTCXFQBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O
ACDLabs 12.01C324C(C1(CCCC(C(O)=O)(C1CC2)C)C)CCC(C3)/C(=C)C4
OpenEye OEToolkits 2.0.7CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O
CACTVS 3.385C[C@@]12CCC[C@](C)([C@H]1CC[C@@]34C[C@@H](CC[C@@H]23)C(=C)C4)C(O)=O
CACTVS 3.385C[C]12CCC[C](C)([CH]1CC[C]34C[CH](CC[CH]23)C(=C)C4)C(O)=O
Name:(8alpha,9beta,10alpha,13alpha)-kaur-16-en-18-oic acid;
ent-kaurenoic acid
ChEMBL: CHEMBL489140
ZINC: ZINC000004102257
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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