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BioLiP Library

PDB CCD ID: MUF
Number of entries in BioLiP: 2
Chemical formula: C27 H32 O4
InChI: InChI=1S/C27H32O4/c1-26-13-11-17(25(30)31)15-18(26)5-8-20-21-9-10-23(27(21,2)14-12-22(20)26)24(29)16-3-6-19(28)7-4-16/h3-7,15,20-23,28H,8-14H2,1-2H3,(H,30,31)/t20-,21-,22-,23+,26-,27-/m0/s1
InChIKey: RPNNXCYIESWDSC-JRZBRKEGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C)C(O)=O)[C@@H]1CC[C@@H]2C(=O)c5ccc(O)cc5
ACDLabs 10.04O=C(O)C5=CC4=CCC2C(CCC3(C(C(=O)c1ccc(O)cc1)CCC23)C)C4(C)CC5
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2C(=O)c4ccc(cc4)O)CC=C5C3(CCC(=C5)C(=O)O)C
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)c4ccc(cc4)O)CC=C5[C@@]3(CCC(=C5)C(=O)O)C
CACTVS 3.341C[C]12CC[CH]3[CH](CC=C4C=C(CC[C]34C)C(O)=O)[CH]1CC[CH]2C(=O)c5ccc(O)cc5
Name:(8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid
DrugBank: DB08220
ZINC: ZINC000003803450
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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