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BioLiP

PDB CCD ID: UQG
Number of entries in BioLiP: 1
Chemical formula: C18 H17 N5 O
InChI: InChI=1S/C18H17N5O/c1-11-2-4-12(5-3-11)15-16(24)18(22-10-21-15)23-14-8-6-13(7-9-14)17(19)20/h2-10,24H,1H3,(H3,19,20)(H,21,22,23)
InChIKey: FQSMNGLHSXWGEE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(cc1)Nc2c(c(ncn2)c3ccc(cc3)C)O)/N
CACTVS 3.385Cc1ccc(cc1)c2ncnc(Nc3ccc(cc3)C(N)=N)c2O
ACDLabs 12.01n2cnc(c1ccc(C)cc1)c(O)c2Nc3ccc(cc3)/C(N)=N
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2c(c(ncn2)Nc3ccc(cc3)C(=N)N)O
Name:4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide
ChEMBL: CHEMBL4636716
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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