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BioLiP

PDB CCD ID: RZF
Number of entries in BioLiP: 2
Chemical formula: C24 H20 Cl2 N4 O3
InChI: InChI=1S/C24H20Cl2N4O3/c1-27-21(31)12-29-13-24(19-9-16(26)4-5-17(19)22(29)32)6-7-30(23(24)33)20-11-28-10-14-2-3-15(25)8-18(14)20/h2-5,8-11H,6-7,12-13H2,1H3,(H,27,31)/t24-/m1/s1
InChIKey: JZJCSVMJFIAMQB-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl
OpenEye OEToolkits 2.0.7CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl
CACTVS 3.385CNC(=O)CN1C[C]2(CCN(C2=O)c3cncc4ccc(Cl)cc34)c5cc(Cl)ccc5C1=O
CACTVS 3.385CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4ccc(Cl)cc34)c5cc(Cl)ccc5C1=O
ACDLabs 12.01Clc1cc2c(cc1)cncc2N1CCC2(CN(CC(=O)NC)C(=O)c3ccc(Cl)cc32)C1=O
Name:2-[(3'S)-6-chloro-1'-(6-chloroisoquinolin-4-yl)-1,2'-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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