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BioLiP

PDB CCD ID: 8QD
Number of entries in BioLiP: 4
Chemical formula: C24 H33 N O
InChI: InChI=1S/C24H33NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13,15,17-19,21-22,26H,5-6,8-12,14H2,1-2H3/t17-,18+,19-,21-,22-,23-,24+/m0/s1
InChIKey: UNJQRCXVHBZVTM-PFQGPGDOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5
OpenEye OEToolkits 2.0.6CC12CCC(CC1CCC3C2CCC4(C3CC=C4c5cccnc5)C)O
OpenEye OEToolkits 2.0.6C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O
CACTVS 3.385C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5
ACDLabs 12.01c1ccncc1C=4C3(CCC5C2(CCC(O)CC2CCC5C3CC=4)C)C
Name:(3alpha,5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-ol
ZINC: ZINC000003797548
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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