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BioLiP Library

PDB CCD ID: A1H2W
Number of entries in BioLiP: 1
Chemical formula: C23 H29 N7 O
InChI: InChI=1S/C23H29N7O/c1-14-10-15(2)12-16(11-14)26-23-25-9-8-19(28-23)20-13-21(30(3)29-20)22(31)27-18-7-5-4-6-17(18)24/h8-13,17-18H,4-7,24H2,1-3H3,(H,27,31)(H,25,26,28)/t17-,18+/m1/s1
InChIKey: DEYILQIXALFSOO-MSOLQXFVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)Nc2nccc(n2)c3cc(n(n3)C)C(=O)NC4CCCCC4N)C
CACTVS 3.385Cn1nc(cc1C(=O)N[C@H]2CCCC[C@H]2N)c3ccnc(Nc4cc(C)cc(C)c4)n3
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)Nc2nccc(n2)c3cc(n(n3)C)C(=O)N[C@H]4CCCC[C@H]4N)C
CACTVS 3.385Cn1nc(cc1C(=O)N[CH]2CCCC[CH]2N)c3ccnc(Nc4cc(C)cc(C)c4)n3
Name:N-[(1S,2R)-2-azanylcyclohexyl]-5-[2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide
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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