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BioLiP

PDB CCD ID: ML0
Number of entries in BioLiP: 1
Chemical formula: C27 H22 F4 N4 O3
InChI: InChI=1S/C27H22F4N4O3/c28-20-3-1-2-19(13-20)16-8-10-18(11-9-16)24(27(29,30)31)38-23-14-22(34-26(33)35-23)17-6-4-15(5-7-17)12-21(32)25(36)37/h1-11,13-14,21,24H,12,32H2,(H,36,37)(H2,33,34,35)/t21-,24+/m0/s1
InChIKey: JZWUKILTKYJLCN-XUZZJYLKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)F)c2ccc(cc2)[C@H](C(F)(F)F)Oc3cc(nc(n3)N)c4ccc(cc4)C[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0c1cc(cc(c1)F)c2ccc(cc2)C(C(F)(F)F)Oc3cc(nc(n3)N)c4ccc(cc4)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1ccc(cc1)c2cc(O[CH](c3ccc(cc3)c4cccc(F)c4)C(F)(F)F)nc(N)n2)C(O)=O
ACDLabs 10.04Fc1cccc(c1)c2ccc(cc2)C(Oc4nc(nc(c3ccc(cc3)CC(C(=O)O)N)c4)N)C(F)(F)F
CACTVS 3.341N[C@@H](Cc1ccc(cc1)c2cc(O[C@H](c3ccc(cc3)c4cccc(F)c4)C(F)(F)F)nc(N)n2)C(O)=O
Name:4-{2-amino-6-[(1R)-2,2,2-trifluoro-1-(3'-fluorobiphenyl-4-yl)ethoxy]pyrimidin-4-yl}-L-phenylalanine;
(S)-2-Amino-3-(4-{2-amino-6-[(S)-1-(3'-fluoro-biphenyl-4-yl)-ethoxy]-pyrimidin-4-yl}-phenyl)-propionic acid
ZINC: ZINC000042852084
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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