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BioLiP

PDB CCD ID: RIJ
Number of entries in BioLiP: 2
Chemical formula: C24 H21 Cl N4 O3
InChI: InChI=1S/C24H21ClN4O3/c1-26-21(30)13-28-12-16-6-7-17(25)8-19(16)24(14-28)9-22(31)29(23(24)32)20-11-27-10-15-4-2-3-5-18(15)20/h2-8,10-11H,9,12-14H2,1H3,(H,26,30)/t24-/m1/s1
InChIKey: UQYRJVFIAXFIFV-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl
CACTVS 3.385CNC(=O)CN1Cc2ccc(Cl)cc2[C]3(C1)CC(=O)N(C3=O)c4cncc5ccccc45
ACDLabs 12.01CNC(=O)CN1Cc2ccc(Cl)cc2C2(CC(=O)N(C2=O)c2cncc3ccccc32)C1
OpenEye OEToolkits 2.0.7CNC(=O)CN1Cc2ccc(cc2C3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl
CACTVS 3.385CNC(=O)CN1Cc2ccc(Cl)cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5ccccc45
Name:2-[(1'P,3'S)-6-chloro-1'-(isoquinolin-4-yl)-2',5'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-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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