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BioLiP

PDB CCD ID: 0VH
Number of entries in BioLiP: 1
Chemical formula: C18 H25 N7 O
InChI: InChI=1S/C18H25N7O/c1-2-11-6-5-9-15(21-11)23-14-10-16(24-25-17(14)18(20)26)22-13-8-4-3-7-12(13)19/h5-6,9-10,12-13H,2-4,7-8,19H2,1H3,(H2,20,26)(H2,21,22,23,24)/t12-,13+/m0/s1
InChIKey: WDVJRXQKCPLXTN-QWHCGFSZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
OpenEye OEToolkits 1.7.6CCc1cccc(n1)Nc2cc(nnc2C(=O)N)NC3CCCCC3N
OpenEye OEToolkits 1.7.6CCc1cccc(n1)Nc2cc(nnc2C(=O)N)N[C@@H]3CCCC[C@@H]3N
CACTVS 3.370CCc1cccc(Nc2cc(N[CH]3CCCC[CH]3N)nnc2C(N)=O)n1
ACDLabs 12.01O=C(c2nnc(cc2Nc1nc(ccc1)CC)NC3CCCCC3N)N
Name:6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(6-ethylpyridin-2-yl)amino]pyridazine-3-carboxamide
ChEMBL: CHEMBL3237556
ZINC: ZINC000095921204
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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