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BioLiP

PDB CCD ID: 3YV
Number of entries in BioLiP: 1
Chemical formula: C18 H22 N10 O
InChI: InChI=1S/C18H22N10O/c19-13-6-1-2-7-14(13)24-18-25-17(15(16(20)29)26-27-18)23-11-4-3-5-12(10-11)28-21-8-9-22-28/h3-5,8-10,13-14H,1-2,6-7,19H2,(H2,20,29)(H2,23,24,25,27)/t13-,14+/m0/s1
InChIKey: QYUNZLTYDOGJCE-UONOGXRCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@H]1CCCC[C@H]1Nc2nnc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)n2nccn2)Nc3c(nnc(n3)N[C@@H]4CCCC[C@@H]4N)C(=O)N
ACDLabs 12.01O=C(N)c1nnc(nc1Nc2cccc(c2)n3nccn3)NC4CCCCC4N
OpenEye OEToolkits 1.7.6c1cc(cc(c1)n2nccn2)Nc3c(nnc(n3)NC4CCCCC4N)C(=O)N
CACTVS 3.385N[CH]1CCCC[CH]1Nc2nnc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2
Name:3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}-1,2,4-triazine-6-carboxamide
ChEMBL: CHEMBL3416025
ZINC: ZINC000210578606
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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