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BioLiP

PDB CCD ID: BVJ
Number of entries in BioLiP: 1
Chemical formula: C28 H23 Cl F N7 O4
InChI: InChI=1S/C28H23ClFN7O4/c1-41-28(40)33-19-8-6-18(7-9-19)32-27(39)26-20-5-3-2-4-17(20)14-15-36(26)24(38)13-10-21-23(37-16-31-34-35-37)12-11-22(29)25(21)30/h2-13,16,26H,14-15H2,1H3,(H,32,39)(H,33,40)/b13-10+/t26-/m0/s1
InChIKey: VNRXJEHYEMPJMV-ITMPFJHPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)Nc1ccc(cc1)NC(=O)C2c3ccccc3CCN2C(=O)C=Cc4c(ccc(c4F)Cl)n5cnnn5
CACTVS 3.385COC(=O)Nc1ccc(NC(=O)[CH]2N(CCc3ccccc23)C(=O)C=Cc4c(F)c(Cl)ccc4n5cnnn5)cc1
CACTVS 3.385COC(=O)Nc1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)/C=C/c4c(F)c(Cl)ccc4n5cnnn5)cc1
OpenEye OEToolkits 2.0.6COC(=O)Nc1ccc(cc1)NC(=O)[C@@H]2c3ccccc3CCN2C(=O)/C=C/c4c(ccc(c4F)Cl)n5cnnn5
Name:methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate
ChEMBL: CHEMBL4081335
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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