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BioLiP

PDB CCD ID: 5NP
Number of entries in BioLiP: 1
Chemical formula: C21 H15 Cl N4 O2
InChI: InChI=1S/C21H15ClN4O2/c22-16-5-3-15(4-6-16)21-18-13-24-9-7-17(18)20(28)26(21)11-10-25(21)19(27)14-2-1-8-23-12-14/h1-9,12-13H,10-11H2/t21-/m0/s1
InChIKey: QZSZPSDRJPPZDZ-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(cnc1)C(=O)N2CCN3C2(c4cnccc4C3=O)c5ccc(cc5)Cl
CACTVS 3.385Clc1ccc(cc1)[C@]23N(CCN2C(=O)c4ccncc34)C(=O)c5cccnc5
CACTVS 3.385Clc1ccc(cc1)[C]23N(CCN2C(=O)c4ccncc34)C(=O)c5cccnc5
OpenEye OEToolkits 2.0.4c1cc(cnc1)C(=O)N2CCN3[C@]2(c4cnccc4C3=O)c5ccc(cc5)Cl
Name:(9~{b}~{R})-9~{b}-(4-chlorophenyl)-1-pyridin-3-ylcarbonyl-2,3-dihydroimidazo[5,6]pyrrolo[1,2-~{a}]pyridin-5-one;
BTA-9881
ChEMBL: CHEMBL3393656
ZINC: ZINC000115087175
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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