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BioLiP

PDB CCD ID: KHH
Number of entries in BioLiP: 2
Chemical formula: C22 H24 F2 N6 O4
InChI: InChI=1S/C22H24F2N6O4/c1-3-13-8-16(23)14(9-17(13)31)10-29-7-5-22(4-6-25,18(24)12-29)30-11-15(19(26)32)20(28-30)27-21(33)34-2/h3,8-9,11,18,31H,1,4-5,7,10,12H2,2H3,(H2,26,32)(H,27,28,33)/t18-,22+/m1/s1
InChIKey: KNQPQNPPLBJXJR-GCJKJVERSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)Nc1c(cn(n1)[C@]2(CCN(C[C@H]2F)Cc3cc(c(cc3F)C=C)O)CC#N)C(=O)N
CACTVS 3.385COC(=O)Nc1nn(cc1C(N)=O)[C@]2(CCN(C[C@H]2F)Cc3cc(O)c(C=C)cc3F)CC#N
CACTVS 3.385COC(=O)Nc1nn(cc1C(N)=O)[C]2(CCN(C[CH]2F)Cc3cc(O)c(C=C)cc3F)CC#N
OpenEye OEToolkits 2.0.7COC(=O)Nc1c(cn(n1)C2(CCN(CC2F)Cc3cc(c(cc3F)C=C)O)CC#N)C(=O)N
Name:methyl ~{N}-[4-aminocarbonyl-1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[(4-ethenyl-2-fluoranyl-5-oxidanyl-phenyl)methyl]-3-fluoranyl-piperidin-4-yl]pyrazol-3-yl]carbamate
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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