SEQ2FUN

BioLiP

PDB CCD ID: MKM
Number of entries in BioLiP: 3
Chemical formula: C25 H41 N O2
InChI: InChI=1S/C25H41NO2/c1-5-26(6-2)15-16-28-19-11-13-24(3)18(17-19)7-8-20-21-9-10-23(27)25(21,4)14-12-22(20)24/h7,19-22H,5-6,8-17H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1
InChIKey: DMZCCFMMPHJWQY-BKWLFHPQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)CCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C
OpenEye OEToolkits 2.0.7CCN(CC)CCO[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C
CACTVS 3.385CCN(CC)CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1
CACTVS 3.385CCN(CC)CCO[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CCC4=O)[CH]3CC=C2C1
ACDLabs 12.01N(CCOC2CCC3(C1CCC4(C(C1CC=C3C2)CCC4=O)C)C)(CC)CC
Name:3beta-(2-Diethylaminoethoxy)androst-5-en-17-one
ChEMBL: CHEMBL365141
ZINC: ZINC000003995983
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).