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BioLiP

PDB CCD ID: JRC
Number of entries in BioLiP: 4
Chemical formula: C24 H24 N6 O2
InChI: InChI=1S/C24H24N6O2/c1-16-7-6-11-30(16)24(32)19-14-25-28(2)22(19)23(31)26-18-10-12-29-15-20(27-21(29)13-18)17-8-4-3-5-9-17/h3-5,8-10,12-16H,6-7,11H2,1-2H3,(H,26,31)/t16-/m1/s1
InChIKey: HONRTOICGWVZKJ-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N1CCCC1C
OpenEye OEToolkits 2.0.7CC1CCCN1C(=O)c2cnn(c2C(=O)Nc3ccn4cc(nc4c3)c5ccccc5)C
CACTVS 3.385C[C@@H]1CCCN1C(=O)c2cnn(C)c2C(=O)Nc3ccn4cc(nc4c3)c5ccccc5
OpenEye OEToolkits 2.0.7C[C@@H]1CCCN1C(=O)c2cnn(c2C(=O)Nc3ccn4cc(nc4c3)c5ccccc5)C
CACTVS 3.385C[CH]1CCCN1C(=O)c2cnn(C)c2C(=O)Nc3ccn4cc(nc4c3)c5ccccc5
Name:1-methyl-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-N-[(4R)-2-phenylimidazo[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)(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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