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BioLiP Library

PDB CCD ID: XJI
Number of entries in BioLiP: 2
Chemical formula: C19 H14 Cl2 F2 N4 O2
InChI: InChI=1S/C19H14Cl2F2N4O2/c20-10-2-3-11(15(23)6-10)18-12(8-25-27-18)19(29)26-16(7-17(24)28)9-1-4-14(22)13(21)5-9/h1-6,8,16H,7H2,(H2,24,28)(H,25,27)(H,26,29)/t16-/m0/s1
InChIKey: IPDMIUDPUBUHSU-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]nc2c3ccc(cc3F)Cl)Cl)F
CACTVS 3.385NC(=O)C[CH](NC(=O)c1c[nH]nc1c2ccc(Cl)cc2F)c3ccc(F)c(Cl)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]nc2c3ccc(cc3F)Cl)Cl)F
ACDLabs 12.01Fc1ccc(cc1Cl)C(CC(N)=O)NC(=O)c1c[NH]nc1c1ccc(Cl)cc1F
CACTVS 3.385NC(=O)C[C@H](NC(=O)c1c[nH]nc1c2ccc(Cl)cc2F)c3ccc(F)c(Cl)c3
Name:(3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-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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