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BioLiP Library

PDB CCD ID: 6NS
Number of entries in BioLiP: 1
Chemical formula: C18 H19 F2 N5 O2
InChI: InChI=1S/C18H19F2N5O2/c1-18(2,3)13(5-14(26)27)24-17-12(20)8-23-16(25-17)11-7-22-15-10(11)4-9(19)6-21-15/h4,6-8,13H,5H2,1-3H3,(H,21,22)(H,26,27)(H,23,24,25)/t13-/m1/s1
InChIKey: KLWQRKNCYXQRGD-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)(C)C(CC(=O)O)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)F)F
CACTVS 3.385CC(C)(C)[CH](CC(O)=O)Nc1nc(ncc1F)c2c[nH]c3ncc(F)cc23
OpenEye OEToolkits 2.0.4CC(C)(C)[C@@H](CC(=O)O)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)F)F
CACTVS 3.385CC(C)(C)[C@@H](CC(O)=O)Nc1nc(ncc1F)c2c[nH]c3ncc(F)cc23
Name:(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethyl-pentanoic acid
ChEMBL: CHEMBL5283800
ZINC: ZINC000205057117
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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