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BioLiP

PDB CCD ID: 9WW
Number of entries in BioLiP: 1
Chemical formula: C34 H27 Cl F4 N8 O4 S
InChI: InChI=1S/C34H27ClF4N8O4S/c1-45-30-26(11-10-22(35)28(30)32(43-45)44-52(2,50)51)47-33(41-23-8-4-3-6-20(23)34(47)49)24(14-17-12-18(36)15-19(37)13-17)40-27(48)16-46-25-9-5-7-21(25)29(42-46)31(38)39/h3-13,15,24,31,42H,14,16H2,1-2H3,(H,40,48)(H,43,44)/t24-/m0/s1
InChIKey: WXURJWPPZGLQHY-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CS(=O)(=O)Nc1nn(C)c2c1c(Cl)ccc2N1C(=O)c2ccccc2N=C1C(Cc1cc(F)cc(F)c1)NC(=O)CN1NC(=C2C=CC=C21)C(F)F
CACTVS 3.385Cn1nc(N[S](C)(=O)=O)c2c(Cl)ccc(N3C(=O)c4ccccc4N=C3[CH](Cc5cc(F)cc(F)c5)NC(=O)Cn6[nH]c(C(F)F)c7cccc67)c12
OpenEye OEToolkits 2.0.7Cn1c2c(ccc(c2c(n1)NS(=O)(=O)C)Cl)N3C(=O)c4ccccc4N=C3[C@H](Cc5cc(cc(c5)F)F)NC(=O)Cn6c-7cccc7c([nH]6)C(F)F
OpenEye OEToolkits 2.0.7Cn1c2c(ccc(c2c(n1)NS(=O)(=O)C)Cl)N3C(=O)c4ccccc4N=C3C(Cc5cc(cc(c5)F)F)NC(=O)Cn6c-7cccc7c([nH]6)C(F)F
CACTVS 3.385Cn1nc(N[S](C)(=O)=O)c2c(Cl)ccc(N3C(=O)c4ccccc4N=C3[C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn6[nH]c(C(F)F)c7cccc67)c12
Name:N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-4-oxo-3,4-dihydroquinazolin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3aM)-3-(difluoromethyl)cyclopenta[c]pyrazol-1(2H)-yl]acetamide
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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