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BioLiP

PDB CCD ID: ZTV
Number of entries in BioLiP: 1
Chemical formula: C21 H26 N6 O2
InChI: InChI=1S/C21H26N6O2/c1-14-12-28-9-7-26(14)17-11-18(27-8-10-29-13-15(27)2)23-21-19(17)24-20(25-21)16-5-3-4-6-22-16/h3-6,11,14-15H,7-10,12-13H2,1-2H3,(H,23,24,25)/t14-,15+/m1/s1
InChIKey: WJWKTGFLLWKVGW-CABCVRRESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1COCCN1c2cc(N3CCOC[CH]3C)c4[nH]c(nc4n2)c5ccccn5
ACDLabs 12.01CC1COCCN1c1cc(nc2nc([NH]c21)c1ccccn1)N1CCOCC1C
CACTVS 3.385C[C@H]1COCCN1c2cc(N3CCOC[C@H]3C)c4[nH]c(nc4n2)c5ccccn5
OpenEye OEToolkits 2.0.7CC1COCCN1c2cc(nc3c2[nH]c(n3)c4ccccn4)N5CCOCC5C
OpenEye OEToolkits 2.0.7C[C@@H]1COCCN1c2cc(nc3c2[nH]c(n3)c4ccccn4)N5CCOC[C@@H]5C
Name:(2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(pyridin-2-yl)-1H-imidazo[4,5-b]pyridine
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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