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BioLiP

PDB CCD ID: A1A16
Number of entries in BioLiP: 2
Chemical formula: C29 H31 F3 N6 O2 S
InChI: InChI=1S/C29H31F3N6O2S/c1-3-5-24(28(40)37-9-6-25-20(16-37)7-11-41-25)34-27(39)22-13-19(15-36-10-8-33-18-36)12-21(14-22)23-17-38(4-2)35-26(23)29(30,31)32/h7-8,10-14,17-18,24H,3-6,9,15-16H2,1-2H3,(H,34,39)/t24-/m0/s1
InChIKey: UFKFTBGGMLIIME-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC[C@H](NC(=O)c1cc(Cn2ccnc2)cc(c1)c3cn(CC)nc3C(F)(F)F)C(=O)N4CCc5sccc5C4
ACDLabs 12.01FC(F)(F)c1nn(CC)cc1c1cc(cc(Cn2ccnc2)c1)C(=O)NC(CCC)C(=O)N1CCc2sccc2C1
OpenEye OEToolkits 2.0.7CCC[C@@H](C(=O)N1CCc2c(ccs2)C1)NC(=O)c3cc(cc(c3)c4cn(nc4C(F)(F)F)CC)Cn5ccnc5
OpenEye OEToolkits 2.0.7CCCC(C(=O)N1CCc2c(ccs2)C1)NC(=O)c3cc(cc(c3)c4cn(nc4C(F)(F)F)CC)Cn5ccnc5
CACTVS 3.385CCC[CH](NC(=O)c1cc(Cn2ccnc2)cc(c1)c3cn(CC)nc3C(F)(F)F)C(=O)N4CCc5sccc5C4
Name:(3P)-N-[(2S)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-oxopentan-2-yl]-3-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(1H-imidazol-1-yl)methyl]benzamide
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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