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BioLiP

PDB CCD ID: 3YT
Number of entries in BioLiP: 4
Chemical formula: C19 H23 N9 O
InChI: InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1
InChIKey: TXGKRVFSSHPBAJ-JKSUJKDBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)n2nccn2)Nc3c(cnc(n3)NC4CCCCC4N)C(=O)N
ACDLabs 12.01O=C(N)c1cnc(nc1Nc2cccc(c2)n3nccn3)NC4CCCCC4N
CACTVS 3.385N[C@H]1CCCC[C@H]1Nc2ncc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)n2nccn2)Nc3c(cnc(n3)N[C@@H]4CCCC[C@@H]4N)C(=O)N
CACTVS 3.385N[CH]1CCCC[CH]1Nc2ncc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2
Name:2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide
ChEMBL: CHEMBL2177736
ZINC: ZINC000095572830
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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