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BioLiP

PDB CCD ID: R9I
Number of entries in BioLiP: 2
Chemical formula: C23 H23 Cl N4 O5 S
InChI: InChI=1S/C23H23ClN4O5S/c1-27(14-22(29)33-2)34(31,32)28-12-16-7-8-17(24)9-19(16)20(13-28)23(30)26-21-11-25-10-15-5-3-4-6-18(15)21/h3-11,20H,12-14H2,1-2H3,(H,26,30)/t20-/m1/s1
InChIKey: GLLFHKJANJSNEG-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(CC(=O)OC)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl
CACTVS 3.385COC(=O)CN(C)[S](=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
OpenEye OEToolkits 2.0.7CN(CC(=O)OC)S(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl
CACTVS 3.385COC(=O)CN(C)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
ACDLabs 12.01O=C(OC)CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
Name:methyl N-[(4S)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydroisoquinoline-2(1H)-sulfonyl]-N-methylglycinate
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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