SEQ2FUN

BioLiP

PDB CCD ID: KAM
Number of entries in BioLiP: 1
Chemical formula: C17 H27 N2 O8 P
InChI: InChI=1S/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/t11-/m0/s1
InChIKey: YXEXNGWPUWJMIT-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)CCCCCC(=O)O)O
ACDLabs 10.04O=C(O)CCCCCC(=O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](C)C(=O)CCCCCC(=O)O)O
CACTVS 3.341C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(=O)CCCCCC(O)=O
CACTVS 3.341C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(=O)CCCCCC(O)=O
Name:N-[7-KETO-8-AMINOPELARGONIC ACID]-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE];
N-PYRIDOXYL-7-KETO-8-AMINOPELARGONIC ACID-5'-MONOPHOSPHATE
DrugBank: DB03160
ZINC: ZINC000005930319
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).