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BioLiP

PDB CCD ID: RW0
Number of entries in BioLiP: 2
Chemical formula: C24 H23 Cl N4 O5 S
InChI: InChI=1S/C24H23ClN4O5S/c1-13-22(19-9-15(25)4-6-18(19)24(32)29(13)12-21(30)26-2)23(31)28-20-11-27-10-14-8-16(35(3,33)34)5-7-17(14)20/h4-11,13,22H,12H2,1-3H3,(H,26,30)(H,28,31)/t13-,22-/m1/s1
InChIKey: MZGOULQVWGBQGW-MCMMXHMISA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C1c2cc(Cl)ccc2C(=O)N(CC(=O)NC)C1C
OpenEye OEToolkits 2.0.7CC1C(c2cc(ccc2C(=O)N1CC(=O)NC)Cl)C(=O)Nc3cncc4c3ccc(c4)S(=O)(=O)C
CACTVS 3.385CNC(=O)CN1[C@H](C)[C@@H](C(=O)Nc2cncc3cc(ccc23)[S](C)(=O)=O)c4cc(Cl)ccc4C1=O
OpenEye OEToolkits 2.0.7C[C@@H]1[C@H](c2cc(ccc2C(=O)N1CC(=O)NC)Cl)C(=O)Nc3cncc4c3ccc(c4)S(=O)(=O)C
CACTVS 3.385CNC(=O)CN1[CH](C)[CH](C(=O)Nc2cncc3cc(ccc23)[S](C)(=O)=O)c4cc(Cl)ccc4C1=O
Name:(3R,4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-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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