SEQ2FUN

BioLiP

PDB CCD ID: HZJ
Number of entries in BioLiP: 1
Chemical formula: C18 H22 N2 O6 S2
InChI: InChI=1S/C18H22N2O6S2/c1-18-9-8-14-13-5-3-12(25-27(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(20,23)24/h2-5,10,16-17H,6-9H2,1H3,(H2,19,21,22)(H2,20,23,24)/t16-,17+,18+/m1/s1
InChIKey: MTGRQPRNVVWIFJ-SQNIBIBYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]12CCc3c(ccc4cc(O[S](N)(=O)=O)ccc34)[CH]1CC[CH]2O[S](N)(=O)=O
OpenEye OEToolkits 2.0.6CC12CCc3c4ccc(cc4ccc3C1CCC2OS(=O)(=O)N)OS(=O)(=O)N
OpenEye OEToolkits 2.0.6C[C@]12CCc3c4ccc(cc4ccc3[C@H]1CC[C@@H]2OS(=O)(=O)N)OS(=O)(=O)N
CACTVS 3.385C[C@]12CCc3c(ccc4cc(O[S](N)(=O)=O)ccc34)[C@H]1CC[C@@H]2O[S](N)(=O)=O
ACDLabs 12.01c23c(c1c(cc(cc1)OS(N)(=O)=O)cc2)CCC4(C(CCC34)OS(N)(=O)=O)C
Name:(14beta,17beta)-estra-1(10),2,4,6,8-pentaene-3,17-diyl disulfamate
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).