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BioLiP

PDB CCD ID: RZU
Number of entries in BioLiP: 4
Chemical formula: C26 H23 Cl N4 O3
InChI: InChI=1S/C26H23ClN4O3/c1-28-23(33)26(8-9-26)31-15-25(20-12-17(27)6-7-19(20)22(31)32)10-11-30(24(25)34)21-14-29-13-16-4-2-3-5-18(16)21/h2-7,12-14H,8-11,15H2,1H3,(H,28,33)/t25-/m1/s1
InChIKey: FLEUPKADUSMVNQ-RUZDIDTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl
CACTVS 3.385CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5ccccc45)c6cc(Cl)ccc6C2=O
ACDLabs 12.01CNC(=O)C1(CC1)N1CC2(CCN(C2=O)c2cncc3ccccc32)c2cc(Cl)ccc2C1=O
OpenEye OEToolkits 2.0.7CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl
CACTVS 3.385CNC(=O)C1(CC1)N2C[C]3(CCN(C3=O)c4cncc5ccccc45)c6cc(Cl)ccc6C2=O
Name:1-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylcyclopropane-1-carboxamide
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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