SEQ2FUN

BioLiP

PDB CCD ID: CTF
Number of entries in BioLiP: 1
Chemical formula: C21 H28 N2 O4 S
InChI: InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1
InChIKey: NTSPHKOMJMBWOU-NNKXXINSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC3c4cc(c(cc4CCC3C1CCC2CC#N)OS(=O)(=O)N)OC
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2CC#N)OS(=O)(=O)N)OC
CACTVS 3.341COc1cc2[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O[S](N)(=O)=O)CC#N
ACDLabs 10.04O=S(=O)(Oc1cc3c(cc1OC)C2CCC4(C(CCC4C2CC3)CC#N)C)N
CACTVS 3.341COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O)CC#N
Name:(17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate;
2-methoxy-17beta-cyanomethylestra-1,3,5,(10)-trien-3-O-sulfamate, 19-Norpregna-1,3,5(10)-triene-21-nitrile,3-[(aminosulfonyl)oxy]-2-methoxy
ChEMBL: CHEMBL408967
DrugBank: DB07596
ZINC: ZINC000029135869
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).