SEQ2FUN

BioLiP

PDB CCD ID: 532
Number of entries in BioLiP: 1
Chemical formula: C19 H16 N4 O S
InChI: InChI=1S/C19H16N4OS/c1-23-17(24)19(22-18(23)20,16-7-9-25-12-16)15-6-2-4-13(10-15)14-5-3-8-21-11-14/h2-12H,1H3,(H2,20,22)/t19-/m0/s1
InChIKey: AOGBXAFIKRFUPJ-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN1C(=N[C](C1=O)(c2cscc2)c3cccc(c3)c4cccnc4)N
OpenEye OEToolkits 1.7.2CN1C(=O)[C@](N=C1N)(c2cccc(c2)c3cccnc3)c4ccsc4
CACTVS 3.370CN1C(=N[C@](C1=O)(c2cscc2)c3cccc(c3)c4cccnc4)N
OpenEye OEToolkits 1.7.2CN1C(=O)C(N=C1N)(c2cccc(c2)c3cccnc3)c4ccsc4
ACDLabs 12.01O=C4N(C(=NC4(c1ccsc1)c3cccc(c2cccnc2)c3)N)C
Name:(5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thiophen-3-yl)-3,5-dihydro-4H-imidazol-4-one;
WAY-253284
ZINC: ZINC000034803241
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).