SEQ2FUN

BioLiP

PDB CCD ID: PY5
Number of entries in BioLiP: 4
Chemical formula: C13 H21 N2 O7 P
InChI: InChI=1S/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1
InChIKey: YYAMSLLSQINIQO-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCC[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCC
OpenEye OEToolkits 1.5.0CCCC(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.341CCC[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
Name:2-[O-PHOSPHONOPYRIDOXYL]-AMINO-PENTANOIC ACID;
VITAMIN B6 COMPLEXED WITH 2-AMINO-PENTANOIC ACID
DrugBank: DB03662
ZINC: ZINC000002047162
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).