SEQ2FUN

BioLiP

PDB CCD ID: 7FR
Number of entries in BioLiP: 2
Chemical formula: C27 H33 N O
InChI: InChI=1S/C27H33NO/c1-17(2)18-4-7-20(8-5-18)28-26-13-12-25-24-10-6-19-16-21(29)9-11-22(19)23(24)14-15-27(25,26)3/h4-5,7-9,11,16-17,23-25,29H,6,10,12-15H2,1-3H3/b28-26-/t23-,24-,25+,27+/m1/s1
InChIKey: CTWOLQRQVWTFGD-WTQQAOPHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc3c(cc1O)CCC4C2CCC(\C2(C)CCC34)=N\c5ccc(cc5)C(C)C
OpenEye OEToolkits 2.0.6CC(C)c1ccc(cc1)/N=C\2/CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCc5c4ccc(c5)O)C
OpenEye OEToolkits 2.0.6CC(C)c1ccc(cc1)N=C2CCC3C2(CCC4C3CCc5c4ccc(c5)O)C
CACTVS 3.385CC(C)c1ccc(cc1)N=C2CC[CH]3[CH]4CCc5cc(O)ccc5[CH]4CC[C]23C
CACTVS 3.385CC(C)c1ccc(cc1)N=C2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C
Name:(9beta,13alpha,17Z)-17-{[4-(propan-2-yl)phenyl]imino}estra-1,3,5(10)-trien-3-ol
ZINC: ZINC000584905356
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).