SEQ2FUN

BioLiP

PDB CCD ID: A1AEJ
Number of entries in BioLiP: 2
Chemical formula: C21 H22 N6 O4
InChI: InChI=1S/C21H22N6O4/c1-14-21(30)18(15(11-22-14)7-9-19-24-26-27-25-19)12-23-16(8-10-20(28)29)13-31-17-5-3-2-4-6-17/h2-7,9,11-12,16,30H,8,10,13H2,1H3,(H,28,29)(H,24,25,26,27)/b9-7+,23-12+/t16-/m0/s1
InChIKey: QOYDXQUIAOTQIK-QFAAUBHJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(/C=C/c2[nH]nnn2)c(C=N[C@@H](CCC(O)=O)COc3ccccc3)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)/C=C/c2[nH]nnn2)/C=N/[C@@H](CCC(=O)O)COc3ccccc3)O
CACTVS 3.385Cc1ncc(C=Cc2[nH]nnn2)c(C=N[CH](CCC(O)=O)COc3ccccc3)c1O
ACDLabs 12.01O=C(O)CCC(COc1ccccc1)/N=C/c1c(cnc(C)c1O)/C=C/c1nnn[NH]1
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)C=Cc2[nH]nnn2)C=NC(CCC(=O)O)COc3ccccc3)O
Name:(4S)-4-[(E)-({3-hydroxy-2-methyl-5-[(E)-2-(1H-tetrazol-5-yl)ethenyl]pyridin-4-yl}methylidene)amino]-5-phenoxypentanoic acid

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).