SEQ2FUN

BioLiP

PDB CCD ID: YLR
Number of entries in BioLiP: 10
Chemical formula: C22 H20 N2 O2 S
InChI: InChI=1S/C22H20N2O2S/c23-27(25,26)15-11-12-21-20(13-15)17-8-4-10-19(17)22(24-21)18-9-3-6-14-5-1-2-7-16(14)18/h1-9,11-13,17,19,22,24H,10H2,(H2,23,25,26)/t17-,19+,22+/m0/s1
InChIKey: SIZWDJIHABLBSP-LRXVAGHRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2[C@@H]3[C@@H]4CC=C[C@@H]4c5cc(ccc5N3)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc2N[CH]([CH]3CC=C[CH]3c2c1)c4cccc5ccccc45
CACTVS 3.385N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CC=C[C@@H]3c2c1)c4cccc5ccccc45
ACDLabs 12.01NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)c1cccc2ccccc21
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2C3C4CC=CC4c5cc(ccc5N3)S(=O)(=O)N
Name:(3aR,4S,9bS)-4-(naphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
ZINC: ZINC000004456011
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).