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BioLiP

PDB CCD ID: 1UG
Number of entries in BioLiP: 8
Chemical formula: C20 H14 N4 O S
InChI: InChI=1S/C20H14N4OS/c21-20-23-18-17(19(25)24-20)16-13(22-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H4,21,22,23,24,25)
InChIKey: NSASWBYEPOLHJW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cccc2Sc3cccc4c3c5c([nH]4)N=C(NC5=O)N
CACTVS 3.385NC1=Nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2C(=O)N1
ACDLabs 12.01O=C4c5c3c(Sc2c1ccccc1ccc2)cccc3nc5N=C(N)N4
Name:2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
ChEMBL: CHEMBL3099581
ZINC: ZINC000098208031
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).
  • 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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