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BioLiP

PDB CCD ID: XUE
Number of entries in BioLiP: 1
Chemical formula: C28 H31 Cl N4 O4
InChI: InChI=1S/C28H31ClN4O4/c1-31(16-19-3-4-23(15-30)25(29)13-19)26(34)17-33-12-9-21-5-6-22(14-24(21)28(33)36)20-7-10-32(11-8-20)27(35)18-37-2/h3-6,13-14,20H,7-12,16-18H2,1-2H3
InChIKey: IRBLNQWOWNBZLI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCC(=O)N1CCC(CC1)c2ccc3CCN(CC(=O)N(C)Cc4ccc(C#N)c(Cl)c4)C(=O)c3c2
ACDLabs 12.01O=C(COC)N1CCC(CC1)c1ccc2CCN(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)C(=O)c2c1
OpenEye OEToolkits 2.0.7CN(Cc1ccc(c(c1)Cl)C#N)C(=O)CN2CCc3ccc(cc3C2=O)C4CCN(CC4)C(=O)COC
Name:N-[(3-chloro-4-cyanophenyl)methyl]-2-{7-[1-(methoxyacetyl)piperidin-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl}-N-methylacetamide
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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