SEQ2FUN

BioLiP

PDB CCD ID: JEO
Number of entries in BioLiP: 0
Chemical formula: C21 H32 N2 O3
InChI: InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13-/t14-,15-,16-,17-,20+,21-/m0/s1
InChIKey: MPYLDWFDPHRTEG-RQMWLPRYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@]12CC/C(=N/OCCN)/C[C@H]1C(=O)C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
OpenEye OEToolkits 2.0.7CC12CCC(=NOCCN)CC1C(=O)CC3C2CCC4(C3CCC4=O)C
CACTVS 3.385C[C]12CCC(C[CH]1C(=O)C[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O)=NOCCN
CACTVS 3.385C[C@]12CCC(/C[C@H]1C(=O)C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)=N/OCCN
Name:(3~{Z},5~{R},8~{R},9~{S},10~{R},13~{S},14~{S})-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
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).