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BioLiP

PDB CCD ID: 58V
Number of entries in BioLiP: 1
Chemical formula: C23 H22 Cl N7 O2
InChI: InChI=1S/C23H22ClN7O2/c24-18-9-16(3-4-17(18)23(32)30-5-7-33-8-6-30)28-21-22-25-12-20(15-10-26-27-11-15)31(22)13-19(29-21)14-1-2-14/h3-4,9-14H,1-2,5-8H2,(H,26,27)(H,28,29)
InChIKey: WMGUFRGUWSBJIK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cc(Nc2nc(cn3c(cnc23)c4c[nH]nc4)C5CC5)ccc1C(=O)N6CCOCC6
OpenEye OEToolkits 1.9.2c1cc(c(cc1Nc2c3ncc(n3cc(n2)C4CC4)c5c[nH]nc5)Cl)C(=O)N6CCOCC6
ACDLabs 12.01c1cc(cc(c1C(N2CCOCC2)=O)Cl)Nc6c3n(c(cn3)c4cnnc4)cc(C5CC5)n6
Name:(2-chloro-4-{[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
ChEMBL: CHEMBL1836848
ZINC: ZINC000072125069
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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