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BioLiP

PDB CCD ID: 4HZ
Number of entries in BioLiP: 1
Chemical formula: C16 H13 Cl F4 N6 O
InChI: InChI=1S/C16H13ClF4N6O/c1-7(15(28)25-6-16(19,20)21)26-14-11(18)5-24-13(27-14)10-4-23-12-9(10)2-8(17)3-22-12/h2-5,7H,6H2,1H3,(H,22,23)(H,25,28)(H,24,26,27)/t7-/m0/s1
InChIKey: JWSTVRZOAIEUAO-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(Nc1c(F)cnc(n1)c2cnc3c2cc(cn3)Cl)(C)C(NCC(F)(F)F)=O
OpenEye OEToolkits 1.9.2CC(C(=O)NCC(F)(F)F)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)NCC(F)(F)F)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F
CACTVS 3.385C[CH](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)NCC(F)(F)F
CACTVS 3.385C[C@H](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)NCC(F)(F)F
Name:N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide
ZINC: ZINC000145219205
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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