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BioLiP

PDB CCD ID: YNV
Number of entries in BioLiP: 1
Chemical formula: C42 H60 O4
InChI: InChI=1S/C42H60O4/c1-39-17-13-29(43)23-27(39)21-25(37-31-9-11-35(45)41(31,3)19-15-33(37)39)7-5-6-8-26-22-28-24-30(44)14-18-40(28,2)34-16-20-42(4)32(38(26)34)10-12-36(42)46/h5-6,23-26,31-38,45-46H,7-22H2,1-4H3/b6-5-/t25-,26-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+/m1/s1
InChIKey: FKJMMUCCAVJSJW-HKNCNPFKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1CCC2(C)C3CCC4(C)C(O)CCC4C3C(CC2=C1)C\C=C/CC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC3O)C21
OpenEye OEToolkits 2.0.7CC12CCC3C(C1CCC2O)C(CC4=CC(=O)CCC34C)CC=CCC5CC6=CC(=O)CCC6(C7C5C8CCC(C8(CC7)C)O)C
OpenEye OEToolkits 2.0.7C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=CC(=O)CC[C@]34C)C/C=C\C[C@@H]5CC6=CC(=O)CC[C@@]6([C@@H]7[C@@H]5[C@@H]8CC[C@@H]([C@]8(CC7)C)O)C
CACTVS 3.385C[C]12CC[CH]3[CH]([CH](CC=CC[CH]4CC5=CC(=O)CC[C]5(C)[CH]6CC[C]7(C)[CH](O)CC[CH]7[CH]46)CC8=CC(=O)CC[C]38C)[CH]1CC[CH]2O
CACTVS 3.385C[C@]12CC[C@H]3[C@@H]([C@H](C\C=C/C[C@@H]4CC5=CC(=O)CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](O)CC[C@H]7[C@H]46)CC8=CC(=O)CC[C@]38C)[C@@H]1CC[C@@H]2O
Name:17alpha-hydroxy-7alpha-[(2Z)-4-(17beta-hydroxy-3-oxo-8alpha-androst-4-en-7beta-yl)but-2-en-1-yl]-8alpha,10alpha,13alpha,14beta-androst-4-en-3-one
ChEMBL: CHEMBL4863362
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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