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BioLiP

PDB CCD ID: R18
Number of entries in BioLiP: 6
Chemical formula: C19 H24 O2
InChI: InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
ACDLabs 10.04O=C4C=C3C(=C2C=CC1(C(CCC1(O)C)C2CC3)C)CC4
CACTVS 3.341C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3C=C[C]12C
OpenEye OEToolkits 1.5.0CC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)C)O
OpenEye OEToolkits 1.5.0C[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C)O
Name:(17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE;
METHYLTRIENOLONE;
17BETA-HYDROXY-17METHYL-19NORANDROSTA-4,9,11-TRIEN-3-ONE;
R1881
ChEMBL: CHEMBL166444
DrugBank: DB02998
ZINC: ZINC000003814420
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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