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BioLiP

PDB CCD ID: JX4
Number of entries in BioLiP: 4
Chemical formula: C21 H23 N7 O
InChI: InChI=1S/C21H23N7O/c1-27-12-14(9-24-27)16-13-28-18(11-23-21(28)8-19(16)29-2)17-4-3-5-20(26-17)25-15-6-7-22-10-15/h3-5,8-9,11-13,15,22H,6-7,10H2,1-2H3,(H,25,26)/t15-/m1/s1
InChIKey: IALDYVNFZAPNJV-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4cccc(n4)NC5CCNC5
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4cccc(n4)N[C@@H]5CCNC5
ACDLabs 12.01c1c(c(OC)cc2ncc(n12)c3nc(ccc3)NC4CNCC4)c5cn(C)nc5
CACTVS 3.385COc1cc2ncc(n2cc1c3cnn(C)c3)c4cccc(N[CH]5CCNC5)n4
CACTVS 3.385COc1cc2ncc(n2cc1c3cnn(C)c3)c4cccc(N[C@@H]5CCNC5)n4
Name:6-[7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine
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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