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BioLiP

PDB CCD ID: 2DC
Number of entries in BioLiP: 2
Chemical formula: C27 H46 O3
InChI: InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1
InChIKey: ISBSSBGEYIBVTO-TYKWNDPBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O
CACTVS 3.370CC(C)CC[CH](O)[C](C)(O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
ACDLabs 12.01OC(CCC(C)C)C(O)(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)C
CACTVS 3.370CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.7.0CC(C)CCC(C(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O
Name:(3alpha,8alpha,22R)-cholest-5-ene-3,20,22-triol
ChEMBL: CHEMBL560194
ZINC: ZINC000030725719
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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