SEQ2FUN

BioLiP

PDB CCD ID: A1C0K
Number of entries in BioLiP: 2
Chemical formula: C17 H20 N4 O2 S
InChI: InChI=1S/C17H20N4O2S/c1-11-8-9-21(11)17-19-15-7-3-6-14(15)16(20-17)12-4-2-5-13(10-12)24(18,22)23/h2,4-5,10-11H,3,6-9H2,1H3,(H2,18,22,23)/t11-/m0/s1
InChIKey: PUUJKMGEYHKOSD-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC1CCN1c2nc3c(c(n2)c4cccc(c4)S(=O)(=O)N)CCC3
OpenEye OEToolkits 3.1.0.0C[C@H]1CCN1c2nc3c(c(n2)c4cccc(c4)S(=O)(=O)N)CCC3
CACTVS 3.385C[C@H]1CCN1c2nc3CCCc3c(n2)c4cccc(c4)[S](N)(=O)=O
CACTVS 3.385C[CH]1CCN1c2nc3CCCc3c(n2)c4cccc(c4)[S](N)(=O)=O
ACDLabs 14.52NS(=O)(=O)c1cccc(c1)c1nc(nc2CCCc21)N1CCC1C
Name:(3M)-3-{2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl}benzene-1-sulfonamide
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).