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BioLiP

PDB CCD ID: ZUO
Number of entries in BioLiP: 1
Chemical formula: C19 H25 N7 O2
InChI: InChI=1S/C19H25N7O2/c1-12-10-27-7-5-25(12)15-9-16(26-6-8-28-11-13(26)2)21-19-17(15)22-18(23-19)14-3-4-20-24-14/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,20,24)(H,21,22,23)/t12-,13+/m1/s1
InChIKey: LXQPWBFVIIXOMV-OLZOCXBDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1COCCN1c2cc(N3CCOC[C@H]3C)c4nc([nH]c4n2)c5cc[nH]n5
ACDLabs 12.01CC1COCCN1c1cc(nc2[NH]c(nc21)c1cc[NH]n1)N1CCOCC1C
OpenEye OEToolkits 2.0.7CC1COCCN1c2cc(nc3c2nc([nH]3)c4cc[nH]n4)N5CCOCC5C
OpenEye OEToolkits 2.0.7C[C@@H]1COCCN1c2cc(nc3c2nc([nH]3)c4cc[nH]n4)N5CCOC[C@@H]5C
CACTVS 3.385C[CH]1COCCN1c2cc(N3CCOC[CH]3C)c4nc([nH]c4n2)c5cc[nH]n5
Name:(2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-3-yl)-3H-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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