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BioLiP

PDB CCD ID: 8HN
Number of entries in BioLiP: 4
Chemical formula: C22 H21 N7 O3
InChI: InChI=1S/C22H21N7O3/c23-11-14-12-24-29-19(25-15-4-5-17-13(8-15)3-6-20(30)26-17)10-18(27-22(14)29)28-7-1-2-16(28)9-21(31)32/h4-5,8,10,12,16,25H,1-3,6-7,9H2,(H,26,30)(H,31,32)/t16-/m0/s1
InChIKey: HZSGYGFOUDGOKL-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C[C@@H]1CCCN1c2cc(Nc3ccc4NC(=O)CCc4c3)n5ncc(C#N)c5n2
OpenEye OEToolkits 2.0.6c1cc2c(cc1Nc3cc(nc4n3ncc4C#N)N5CCC[C@H]5CC(=O)O)CCC(=O)N2
CACTVS 3.385OC(=O)C[CH]1CCCN1c2cc(Nc3ccc4NC(=O)CCc4c3)n5ncc(C#N)c5n2
OpenEye OEToolkits 2.0.6c1cc2c(cc1Nc3cc(nc4n3ncc4C#N)N5CCCC5CC(=O)O)CCC(=O)N2
Name:2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid
ChEMBL: CHEMBL4061857
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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