SEQ2FUN

BioLiP

PDB CCD ID: EWE
Number of entries in BioLiP: 4
Chemical formula: C19 H23 N5 O6 P
InChI: InChI=1S/C19H22N5O6P/c1-11-18(25)15(13(8-21-11)10-30-31(27,28)29)9-23-24-19(26)16(20)6-12-7-22-17-5-3-2-4-14(12)17/h2-5,7-9,16,22,25H,6,10,20H2,1H3,(H,24,26)(H2,27,28,29)/p+1/b23-9+/t16-/m0/s1
InChIKey: NHNIWQSLLUSOSI-ZLAIJAOWSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(\C=N\NC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NNC(=O)C(Cc2c[nH]c3c2cccc3)[NH3+])O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/NC(=O)[C@H](Cc2c[nH]c3c2cccc3)[NH3+])O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=NNC(=O)[CH]([NH3+])Cc2c[nH]c3ccccc23)c1O
Name:[(2~{S})-3-(1~{H}-indol-3-yl)-1-[(2~{E})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene]hydrazinyl]-1-oxidanylidene-propan-2-yl]azanium
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).