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BioLiP

PDB CCD ID: 346
Number of entries in BioLiP: 1
Chemical formula: C21 H24 F N3 O5
InChI: InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1
InChIKey: PGYOHIAQCFZQDK-AUUYWEPGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)NC(c2cc(cc(c2F)OC3CCOC3)OCC)C(=O)O)N
ACDLabs 10.04O=C(O)C(c2c(F)c(OC1CCOC1)cc(OCC)c2)Nc3ccc(C(=[N@H])N)cc3
CACTVS 3.341CCOc1cc(O[CH]2CCOC2)c(F)c(c1)[CH](Nc3ccc(cc3)C(N)=N)C(O)=O
CACTVS 3.341CCOc1cc(O[C@@H]2CCOC2)c(F)c(c1)[C@@H](Nc3ccc(cc3)C(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1)N[C@H](c2cc(cc(c2F)O[C@@H]3CCOC3)OCC)C(=O)O)/N
Name:(R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3-[(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID;
(2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETIC ACID
DrugBank: DB04590
ZINC: ZINC000012504433
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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