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BioLiP

PDB CCD ID: QZQ
Number of entries in BioLiP: 1
Chemical formula: C30 H46 O3
InChI: InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h12-13,19-24,31H,1,8-11,14-17H2,2-7H3,(H,32,33)/t19-,20+,21+,22+,23-,24+,27-,28+,29+,30-/m0/s1
InChIKey: UTRVNRSDMIXTLN-BMTJSWHCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@H]5[C@@]4(C=C[C@@H](C5(C)C)O)C)C)C(=O)O
CACTVS 3.385CC(=C)[CH]1CC[C]2(CC[C]3(C)[CH](CC[CH]4[C]5(C)C=C[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]12)C(O)=O
CACTVS 3.385CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C[C@H](O)C(C)(C)[C@H]5CC[C@@]34C)[C@@H]12)C(O)=O
OpenEye OEToolkits 2.0.5CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C=CC(C5(C)C)O)C)C)C(=O)O
Name:Betulinic Acid
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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