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BioLiP

PDB CCD ID: S6K
Number of entries in BioLiP: 2
Chemical formula: C27 H25 Cl N4 O3 S
InChI: InChI=1S/C27H25ClN4O3S/c1-18-13-32(24-12-30-11-19-4-2-3-5-22(19)24)25(33)27(18)16-31(14-20-6-7-21(28)10-23(20)27)36(34,35)17-26(15-29)8-9-26/h2-7,10-12,18H,8-9,13-14,16-17H2,1H3/t18-,27-/m0/s1
InChIKey: WAAAIQKYRCBKNL-MYUZEXMDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1CN(C(=O)[C@@]12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6
OpenEye OEToolkits 2.0.7CC1CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6
CACTVS 3.385C[CH]1CN(C(=O)[C]12CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC4)C#N)c5cncc6ccccc56
CACTVS 3.385C[C@H]1CN(C(=O)[C@@]12CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC4)C#N)c5cncc6ccccc56
ACDLabs 12.01N#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(C1)C(=O)N(CC2C)c1cncc2ccccc21
Name:1-{[(3'S,4'R)-6-chloro-1'-(isoquinolin-4-yl)-4'-methyl-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
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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