SEQ2FUN

BioLiP

PDB CCD ID: A1ACN
Number of entries in BioLiP: 2
Chemical formula: C18 H19 N4 O7 P
InChI: InChI=1S/C18H19N4O7P/c1-10-16(23)14(12(7-20-10)9-29-30(26,27)28)8-21-15(18(24)25)5-11-6-22-17-13(11)3-2-4-19-17/h2-4,6-8,15,23H,5,9H2,1H3,(H,19,22)(H,24,25)(H2,26,27,28)
InChIKey: FOBIZDVJDQACQK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](Cc2c[nH]c3ncccc23)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](Cc2c[nH]c3c2cccn3)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](Cc2c[nH]c3ncccc23)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(Cc2c[nH]c3c2cccn3)C(=O)O)O
ACDLabs 12.01O=P(O)(O)OCc1cnc(C)c(O)c1/C=N/C(Cc1c[NH]c2ncccc21)C(=O)O
Name:(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-L-alanine
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).