SEQ2FUN

BioLiP

PDB CCD ID: EXA
Number of entries in BioLiP: 0
Chemical formula: C17 H27 N4 O9 P
InChI: InChI=1S/C17H27N4O9P/c1-9-14(22)13(11(7-20-9)8-30-31(27,28)29)15(21-10(2)16(23)24)19-6-4-3-5-12(18)17(25)26/h7,12,15,19,22H,3-6,8,18H2,1-2H3,(H,23,24)(H,25,26)(H2,27,28,29)/b21-10+/t12-,15+/m0/s1
InChIKey: AIKQXQJRQAGCPQ-GRNKCENMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c([CH](NCCCC[CH](N)C(O)=O)N=C(C)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C(NCCCCC(C(=O)O)N)N=C(C)C(=O)O)O
ACDLabs 12.01Oc1c(C(\N=C(/C)C(=O)O)NCCCCC(N)C(=O)O)c(cnc1C)COP(=O)(O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c([C@H](NCCCC[C@H](N)C(O)=O)N=C(C)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)[C@H](NCCCC[C@@H](C(=O)O)N)/N=C(\C)/C(=O)O)O
Name:N~6~-[(R)-[(E)-(1-carboxyethylidene)amino]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl]-L-lysine
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).