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BioLiP

PDB CCD ID: 1UE
Number of entries in BioLiP: 8
Chemical formula: C16 H12 N4 O S
InChI: InChI=1S/C16H12N4OS/c17-16-19-14-13(15(21)20-16)12-10(18-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H4,17,18,19,20,21)
InChIKey: RURPYDOTPJEGPP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)Sc2cccc3c2c4c([nH]3)N=C(NC4=O)N
CACTVS 3.370NC1=Nc2[nH]c3cccc(Sc4ccccc4)c3c2C(=O)N1
ACDLabs 12.01O=C3c4c2c(Sc1ccccc1)cccc2nc4N=C(N)N3
Name:2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
ChEMBL: CHEMBL3099580
ZINC: ZINC000098208030
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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