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BioLiP

PDB CCD ID: U57
Number of entries in BioLiP: 8
Chemical formula: C14 H20 F N5 O
InChI: InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m1/s1
InChIKey: HTCJUBZBSJQWBW-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC[C@](C)(CO)Nc1c2c(cc(cn2)F)nc(n1)N
OpenEye OEToolkits 2.0.7CCCCC(C)(CO)Nc1c2c(cc(cn2)F)nc(n1)N
ACDLabs 12.01C(CC)CC(CO)(C)Nc2c1c(cc(cn1)F)nc(n2)N
CACTVS 3.385CCCC[C](C)(CO)Nc1nc(N)nc2cc(F)cnc12
CACTVS 3.385CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12
Name:(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol
ChEMBL: CHEMBL4594258
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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