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BioLiP

PDB CCD ID: HRH
Number of entries in BioLiP: 1
Chemical formula: C21 H18 Cl2 F N3 O
InChI: InChI=1S/C21H18Cl2FN3O/c1-10(2)18-16-19(26-25-18)21(28)27(15-6-4-5-14(23)17(15)24)20(16)13-8-7-12(22)9-11(13)3/h4-10,20H,1-3H3,(H,25,26)/t20-/m0/s1
InChIKey: YQYGNXBWYDOKTG-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1n[nH]c2C(=O)N([C@@H](c3ccc(Cl)cc3C)c12)c4cccc(Cl)c4F
OpenEye OEToolkits 2.0.6Cc1cc(ccc1C2c3c([nH]nc3C(C)C)C(=O)N2c4cccc(c4F)Cl)Cl
OpenEye OEToolkits 2.0.6Cc1cc(ccc1[C@H]2c3c([nH]nc3C(C)C)C(=O)N2c4cccc(c4F)Cl)Cl
CACTVS 3.385CC(C)c1n[nH]c2C(=O)N([CH](c3ccc(Cl)cc3C)c12)c4cccc(Cl)c4F
Name:(4~{S})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
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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