SEQ2FUN

BioLiP

PDB CCD ID: A1AEO
Number of entries in BioLiP: 2
Chemical formula: C21 H18 F N3 O5
InChI: InChI=1S/C21H18FN3O5/c22-16-6-5-11(8-17-13-3-1-2-4-14(13)19(27)24-23-17)7-15(16)20(28)25-10-12(26)9-18(25)21(29)30/h1-7,12,18,26H,8-10H2,(H,24,27)(H,29,30)/t12-,18-/m0/s1
InChIKey: JKGJSRKNKYMRHL-SGTLLEGYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@H]1C[C@H](N(C1)C(=O)c2cc(CC3=NNC(=O)c4ccccc34)ccc2F)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CC(CC4C(=O)O)O)F
CACTVS 3.385O[CH]1C[CH](N(C1)C(=O)c2cc(CC3=NNC(=O)c4ccccc34)ccc2F)C(O)=O
ACDLabs 12.01O=C(O)C1CC(O)CN1C(=O)c1cc(ccc1F)CC1=NNC(=O)c2ccccc21
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4C[C@H](C[C@H]4C(=O)O)O)F
Name:(4S)-1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}-4-hydroxy-L-proline
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).