SEQ2FUN

BioLiP

PDB CCD ID: A1H2U
Number of entries in BioLiP: 2
Chemical formula: C25 H34 N2 O2
InChI: InChI=1S/C25H34N2O2/c1-23-11-8-18(27-29)15-17(23)6-7-20-21(23)9-12-24(2)22(20)10-13-25(24,28)16-19-5-3-4-14-26-19/h3-5,14-15,20-22,28-29H,6-13,16H2,1-2H3/b27-18-/t20-,21+,22+,23+,24+,25-/m1/s1
InChIKey: OXDFJJOYBOXYDL-DUXFNIGSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@]12CCC(/C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)Cc5ccccn5)=N/O
CACTVS 3.385C[C]12CCC(C=C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC[C]4(O)Cc5ccccn5)=NO
OpenEye OEToolkits 2.0.7CC12CCC(=NO)C=C1CCC3C2CCC4(C3CCC4(Cc5ccccn5)O)C
OpenEye OEToolkits 2.0.7C[C@]12CC/C(=N/O)/C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(Cc5ccccn5)O)C
Name:(3~{Z},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-3-hydroxyimino-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-ol;
17beta-Hydroxy-17alpha-picolyl-androst-4-en-(3Z)-one oxime
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).