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BioLiP

PDB CCD ID: 6TG
Number of entries in BioLiP: 1
Chemical formula: C23 H23 N5 O
InChI: InChI=1S/C23H23N5O/c1-14-8-20(9-15(2)21(14)29-4)23(27-16(3)22(24)28-23)19-7-5-6-17(10-19)18-11-25-13-26-12-18/h5-13H,1-4H3,(H2,24,28)/t23-/m0/s1
InChIKey: PZSMDBYYYKPYFV-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1OC)C)[C@]2(N=C(C(=N2)N)C)c3cccc(c3)c4cncnc4
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1OC)C)C2(N=C(C(=N2)N)C)c3cccc(c3)c4cncnc4
ACDLabs 12.01N1=C(C(=NC1(c2cc(c(OC)c(c2)C)C)c4cccc(c3cncnc3)c4)N)C
CACTVS 3.385COc1c(C)cc(cc1C)[C]2(N=C(C)C(=N2)N)c3cccc(c3)c4cncnc4
CACTVS 3.385COc1c(C)cc(cc1C)[C@]2(N=C(C)C(=N2)N)c3cccc(c3)c4cncnc4
Name:(2S)-2-(4-methoxy-3,5-dimethylphenyl)-5-methyl-2-(3-pyrimidin-5-ylphenyl)-2H-imidazol-4-amine
ChEMBL: CHEMBL2180030
ZINC: ZINC000068248221
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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