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BioLiP

PDB CCD ID: YWX
Number of entries in BioLiP: 2
Chemical formula: C19 H13 F3 N6 O
InChI: InChI=1S/C19H13F3N6O/c20-19(21,22)15-4-2-1-3-14(15)12-5-13-8-27(9-16(13)24-7-12)18(29)10-28-11-25-17(6-23)26-28/h1-9,11,23H,10H2/b23-6-
InChIKey: CZMOUVMERVDBNS-OUBWWKSTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C\c1ncn(n1)CC(=O)n2cc3cc(cnc3c2)c4ccccc4C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2cc3cn(cc3nc2)C(=O)Cn4cnc(n4)C=N)C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccccc1c2cnc3cn(cc3c2)C(=O)Cn4cnc(C=N)n4
ACDLabs 12.01O=C(Cn1cnc(C=N)n1)n1cc2cc(cnc2c1)c1ccccc1C(F)(F)F
Name:2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one;
inhibitor CT1, bound form
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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