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BioLiP

PDB CCD ID: 7KS
Number of entries in BioLiP: 1
Chemical formula: C34 H34 F3 N5 O5 S
InChI: InChI=1S/C34H34F3N5O5S/c1-18-11-31(43)40-21-5-10-29(48(45,46)23-6-7-23)20(12-21)16-42(2)34(44)32(19-3-9-28(25(18)13-19)47-17-30(36)37)41-22-4-8-24-26(14-22)27(35)15-39-33(24)38/h3-5,8-10,12-15,18,23,30,32,41H,6-7,11,16-17H2,1-2H3,(H2,38,39)(H,40,43)/t18-,32-/m1/s1
InChIKey: UWAQLEGUXYPPDC-ZUQCGGBESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c53NC(CC(c6cc(C(Nc2cc1c(cnc(c1cc2)N)F)C(N(C)Cc(c(cc3)S(C4CC4)(=O)=O)c5)=O)ccc6OCC(F)F)C)=O
OpenEye OEToolkits 2.0.6C[C@@H]1CC(=O)Nc2ccc(c(c2)CN(C(=O)[C@@H](c3ccc(c1c3)OCC(F)F)Nc4ccc5c(c4)c(cnc5N)F)C)S(=O)(=O)C6CC6
CACTVS 3.385C[CH]1CC(=O)Nc2ccc(c(CN(C)C(=O)[CH](Nc3ccc4c(N)ncc(F)c4c3)c5ccc(OCC(F)F)c1c5)c2)[S](=O)(=O)C6CC6
OpenEye OEToolkits 2.0.6CC1CC(=O)Nc2ccc(c(c2)CN(C(=O)C(c3ccc(c1c3)OCC(F)F)Nc4ccc5c(c4)c(cnc5N)F)C)S(=O)(=O)C6CC6
CACTVS 3.385C[C@@H]1CC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c5ccc(OCC(F)F)c1c5)c2)[S](=O)(=O)C6CC6
Name:(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
ChEMBL: CHEMBL3898956
ZINC: ZINC000221943577
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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