SEQ2FUN

BioLiP

PDB CCD ID: VR3
Number of entries in BioLiP: 1
Chemical formula: C19 H31 N O3 S
InChI: InChI=1S/C19H31NO3S/c1-18-9-3-4-16(18)15-6-5-13-12-14(23-24(20,21)22)7-11-19(13,2)17(15)8-10-18/h5,14-17H,3-4,6-12H2,1-2H3,(H2,20,21,22)/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKey: YUEPLWPAJBAOGC-DYKIIFRCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@]12CCC[C@H]1[C@@H]3CC=C4C[C@H](CC[C@@]4([C@H]3CC2)C)OS(=O)(=O)N
OpenEye OEToolkits 2.0.7CC12CCCC1C3CC=C4CC(CCC4(C3CC2)C)OS(=O)(=O)N
CACTVS 3.385C[C@@]12CCC[C@H]1[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC2)O[S](N)(=O)=O
CACTVS 3.385C[C]12CCC[CH]1[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC2)O[S](N)(=O)=O
Name:[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate
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).