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BioLiP

PDB CCD ID: 17H
Number of entries in BioLiP: 1
Chemical formula: C21 H28 O2
InChI: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1
InChIKey: OXHNQTSIKGHVBH-ANULTFPQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12CC
OpenEye OEToolkits 1.5.0CC[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)CC)O
OpenEye OEToolkits 1.5.0CCC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)CC)O
CACTVS 3.341CC[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3C=C[C]12CC
ACDLabs 10.04O=C4C=C3C(=C2C=CC1(C(CCC1(O)CC)C2CC3)CC)CC4
Name:17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN-3-ONE
ChEMBL: CHEMBL1229684
DrugBank: DB06870
ZINC: ZINC000012496366
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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