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BioLiP

PDB CCD ID: JVP
Number of entries in BioLiP: 1
Chemical formula: C22 H20 F2 N6 O2
InChI: InChI=1S/C22H20F2N6O2/c23-14-5-8-18(17(24)10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)/t15-/m1/s1
InChIKey: SQFDBQCBXUWICP-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(c(n(n2)C3CCCN(C3)C#N)N)C(=O)N)Oc4ccc(cc4F)F
ACDLabs 12.01c3cc(c1nn(c(c1C(=O)N)N)C2CCCN(C#N)C2)ccc3Oc4ccc(cc4F)F
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(c(n(n2)[C@@H]3CCCN(C3)C#N)N)C(=O)N)Oc4ccc(cc4F)F
CACTVS 3.385NC(=O)c1c(N)n(nc1c2ccc(Oc3ccc(F)cc3F)cc2)[CH]4CCCN(C4)C#N
CACTVS 3.385NC(=O)c1c(N)n(nc1c2ccc(Oc3ccc(F)cc3F)cc2)[C@@H]4CCCN(C4)C#N
Name:5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide
ChEMBL: CHEMBL4560385
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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