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BioLiP

PDB CCD ID: DRQ
Number of entries in BioLiP: 2
Chemical formula: C22 H30 O2
InChI: InChI=1S/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4-/t16-,17+,19-,21-,22-/m0/s1
InChIKey: ANAMDWGJXBYJEB-OPWFCKQNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5CC/C=C\c1cc2c(cc1O)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
ACDLabs 10.04Oc1cc4c(cc1\C=C/CC)C3CCC2(C(CCC2O)C3CC4)C
OpenEye OEToolkits 1.7.5CCC=Cc1cc2c(cc1O)CCC3C2CCC4(C3CCC4O)C
CACTVS 3.385CCC=Cc1cc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O
CACTVS 3.385CC\C=C/c1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O
Name:(9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL
DrugBank: DB07678
ZINC: ZINC000031861332
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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