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BioLiP Library

PDB CCD ID: 704
Number of entries in BioLiP: 1
Chemical formula: C16 H16 Cl F N6 O
InChI: InChI=1S/C16H16ClFN6O/c1-8(16(25)24(2)3)22-15-12(18)7-21-14(23-15)11-6-20-13-10(11)4-9(17)5-19-13/h4-8H,1-3H3,(H,19,20)(H,21,22,23)/t8-/m0/s1
InChIKey: RYLYZVYXGULJRD-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C(=O)N(C)C)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F
ACDLabs 12.01O=C(N(C)C)C(Nc1nc(ncc1F)c3c2cc(Cl)cnc2nc3)C
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N(C)C)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F
CACTVS 3.385C[C@H](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)N(C)C
CACTVS 3.385C[CH](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)N(C)C
Name:N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide
ChEMBL: CHEMBL3317969
ZINC: ZINC000098208558
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)(download the PDF file).
  • 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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