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BioLiP

PDB CCD ID: HJ4
Number of entries in BioLiP: 2
Chemical formula: C32 H41 N O2
InChI: InChI=1S/C32H41NO2/c1-30(2,3)17-18-32(35)16-15-28-26-13-9-22-19-24(34)12-14-25(22)29(26)27(20-31(28,32)4)21-7-10-23(11-8-21)33(5)6/h7-8,10-11,19,26-28,35H,9,12-16,20H2,1-6H3/t26-,27+,28-,31-,32+/m0/s1
InChIKey: MKYOYWSMPLRHDW-SSKMXYOESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)c1ccc(cc1)[CH]2C[C]3(C)[CH](CC[C]3(O)C#CC(C)(C)C)[CH]4CCC5=CC(=O)CCC5=C24
ACDLabs 12.01C4(CCC3=C2C(CC1(C(CCC1C2CCC3=C4)(O)C#CC(C)(C)C)C)c5ccc(cc5)N(C)C)=O
OpenEye OEToolkits 2.0.6CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C#CC(C)(C)C)O)c5ccc(cc5)N(C)C
OpenEye OEToolkits 2.0.6C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#CC(C)(C)C)O)c5ccc(cc5)N(C)C
CACTVS 3.385CN(C)c1ccc(cc1)[C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CCC5=C24
Name:(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
ChEMBL: CHEMBL4163069
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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