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BioLiP

PDB CCD ID: S7C
Number of entries in BioLiP: 2
Chemical formula: C28 H27 Cl N4 O3 S
InChI: InChI=1S/C28H27ClN4O3S/c1-2-21-15-33(25-13-31-12-19-5-3-4-6-23(19)25)26(34)28(21)17-32(14-20-7-8-22(29)11-24(20)28)37(35,36)18-27(16-30)9-10-27/h3-8,11-13,21H,2,9-10,14-15,17-18H2,1H3/t21-,28-/m0/s1
InChIKey: BPMHGPSPIBHHKD-KMRXNPHXSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(C1)C(=O)N(CC2CC)c1cncc2ccccc21
OpenEye OEToolkits 2.0.7CCC1CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6
CACTVS 3.385CC[CH]1CN(C(=O)[C]12CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC4)C#N)c5cncc6ccccc56
CACTVS 3.385CC[C@H]1CN(C(=O)[C@@]12CN(Cc3ccc(Cl)cc23)[S](=O)(=O)CC4(CC4)C#N)c5cncc6ccccc56
OpenEye OEToolkits 2.0.7CC[C@H]1CN(C(=O)[C@@]12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6
Name:1-{[(3'S,4'R)-6-chloro-4'-ethyl-1'-(isoquinolin-4-yl)-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).
  • 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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