SEQ2FUN

BioLiP

PDB CCD ID: A1A2Z
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N3 O7 P
InChI: InChI=1S/C19H22N3O7P/c1-11-18(23)15(13(8-20-11)10-29-30(26,27)28)9-22-17(19(24)25)6-12-7-21-16-5-3-2-4-14(12)16/h2-5,7-8,17,21-23H,6,9-10H2,1H3,(H,24,25)(H2,26,27,28)/t17-/m0/s1
InChIKey: GXJCERNIMQVBGG-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)O
ACDLabs 14.52O=P(O)(O)OCc1cnc(C)c(O)c1CNC(Cc1c[NH]c2ccccc21)C(=O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)c1O
OpenEye OEToolkits 3.1.0.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(Cc2c[nH]c3c2cccc3)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[CH](Cc2c[nH]c3ccccc23)C(O)=O)c1O
Name:N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tryptophan
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).