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BioLiP

PDB CCD ID: IB7
Number of entries in BioLiP: 4
Chemical formula: C22 H26 N8 O4
InChI: InChI=1S/C22H26N8O4/c1-29(9-15(32)11-31)22(34)20-18(10-30(2)28-20)27-21(33)19-17(25-14-7-23-12-24-8-14)6-5-16(26-19)13-3-4-13/h5-8,10,12-13,15,25,31-32H,3-4,9,11H2,1-2H3,(H,27,33)/t15-/m0/s1
InChIKey: UNXFFYRNYTZJIL-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(=O)N(C)CC(CO)O)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(=O)N(C)C[C@@H](CO)O)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4
CACTVS 3.385CN(C[CH](O)CO)C(=O)c1nn(C)cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
CACTVS 3.385CN(C[C@H](O)CO)C(=O)c1nn(C)cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
ACDLabs 12.01O=C(c1nn(C)cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)N(C)CC(O)CO
Name:6-cyclopropyl-N-(3-{[(2S)-2,3-dihydroxypropyl](methyl)carbamoyl}-1-methyl-1H-pyrazol-4-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ZINC: ZINC000148773001
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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