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BioLiP

PDB CCD ID: R5H
Number of entries in BioLiP: 2
Chemical formula: C23 H23 Cl N4 O4 S
InChI: InChI=1S/C23H23ClN4O4S/c1-32-18-12-28(13-18)33(30,31)27-11-16-6-7-17(24)8-20(16)21(14-27)23(29)26-22-10-25-9-15-4-2-3-5-19(15)22/h2-10,18,21H,11-14H2,1H3,(H,26,29)/t21-/m1/s1
InChIKey: BOBUOSCSQDEHLU-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC1CN(C1)S(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl
ACDLabs 12.01COC1CN(C1)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7COC1CN(C1)S(=O)(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl
CACTVS 3.385COC1CN(C1)[S](=O)(=O)N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
CACTVS 3.385COC1CN(C1)[S](=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(3-methoxyazetidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-4-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).
  • 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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