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BioLiP

PDB CCD ID: AEV
Number of entries in BioLiP: 2
Chemical formula: C19 H12 Cl2 N4 O3
InChI: InChI=1S/C19H12Cl2N4O3/c1-8-13(16-9-4-2-3-5-10(9)18(27)28-16)17(26)25(24-8)19-22-12-7-6-11(20)14(21)15(12)23-19/h2-7,16,24H,1H3,(H,22,23)/t16-/m1/s1
InChIKey: IAWZUQAOMURCLV-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c2c(ccc1)C(OC2=O)C3=C(C)NN(C3=O)c5nc4c(c(c(cc4)Cl)Cl)n5
CACTVS 3.385CC1=C([C@@H]2OC(=O)c3ccccc23)C(=O)N(N1)c4[nH]c5ccc(Cl)c(Cl)c5n4
OpenEye OEToolkits 2.0.6CC1=C(C(=O)N(N1)c2[nH]c3ccc(c(c3n2)Cl)Cl)C4c5ccccc5C(=O)O4
OpenEye OEToolkits 2.0.6CC1=C(C(=O)N(N1)c2[nH]c3ccc(c(c3n2)Cl)Cl)[C@H]4c5ccccc5C(=O)O4
CACTVS 3.385CC1=C([CH]2OC(=O)c3ccccc23)C(=O)N(N1)c4[nH]c5ccc(Cl)c(Cl)c5n4
Name:2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-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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