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BioLiP

PDB CCD ID: RAQ
Number of entries in BioLiP: 2
Chemical formula: C25 H26 Cl N3 O4 S
InChI: InChI=1S/C25H26ClN3O4S/c26-20-6-5-19-14-29(34(31,32)16-17-7-9-33-10-8-17)15-23(22(19)11-20)25(30)28-24-13-27-12-18-3-1-2-4-21(18)24/h1-6,11-13,17,23H,7-10,14-16H2,(H,28,30)/t23-/m1/s1
InChIKey: UZYMUGANHORAQE-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5CCOCC5
CACTVS 3.385Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)CC5CCOCC5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5CCOCC5
CACTVS 3.385Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)CC5CCOCC5
ACDLabs 12.01O=S(=O)(CC1CCOCC1)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(oxan-4-yl)methanesulfonyl]-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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