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BioLiP

PDB CCD ID: TOK
Number of entries in BioLiP: 4
Chemical formula: C26 H32 N2 O
InChI: InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
InChIKey: PAFKTGFSEFKSQG-PAASFTFBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4n5cnc6c5cccc6)C)O
OpenEye OEToolkits 1.7.2CC12CCC(CC1=CCC3C2CCC4(C3CC=C4n5cnc6c5cccc6)C)O
ACDLabs 12.01n2c1ccccc1n(c2)C4=CCC5C6CC=C3CC(O)CCC3(C)C6CCC45C
CACTVS 3.370C[C]12CC[CH](O)CC1=CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4n5cnc6ccccc56
CACTVS 3.370C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4n5cnc6ccccc56
Name:(3alpha,8alpha)-17-(1H-benzimidazol-1-yl)androsta-5,16-dien-3-ol
ChEMBL: CHEMBL2105738
DrugBank: DB12415
ZINC: ZINC000006718442
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)(download the PDF file).
  • 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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