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BioLiP

PDB CCD ID: IGZ
Number of entries in BioLiP: 4
Chemical formula: C22 H24 N6 O2
InChI: InChI=1S/C22H24N6O2/c1-26-20(17(13-23-26)22(30)27-9-5-10-27)21(29)24-16-8-11-28-14-18(25-19(28)12-16)15-6-3-2-4-7-15/h2-4,6-7,13-14,16H,5,8-12H2,1H3,(H,24,29)/t16-/m1/s1
InChIKey: PYCDRSOLEDQJEN-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1cnn(C)c1C(=O)NC1Cc2nc(cn2CC1)c1ccccc1)N1CCC1
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)NC3CCn4cc(nc4C3)c5ccccc5
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)N[C@@H]3CCn4cc(nc4C3)c5ccccc5
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)N[C@@H]3CCn4cc(nc4C3)c5ccccc5
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)N[CH]3CCn4cc(nc4C3)c5ccccc5
Name:4-(azetidine-1-carbonyl)-1-methyl-N-[(4R,7R)-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
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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