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BioLiP

PDB CCD ID: KKX
Number of entries in BioLiP: 3
Chemical formula: C17 H28 N3 O10 P
InChI: InChI=1S/C17H28N3O10P/c1-9-16(24)12(11(5-18-9)8-30-31(27,28)29)6-19-14(7-21)15(23)4-3-13(17(25)26)20-10(2)22/h5,13-15,19,21,23-24H,3-4,6-8H2,1-2H3,(H,20,22)(H,25,26)(H2,27,28,29)/t13-,14-,15-/m0/s1
InChIKey: FNGADGGFBAIBRP-KKUMJFAQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CO)[C@H](CC[C@@H](C(=O)O)NC(=O)C)O)O
CACTVS 3.385CC(=O)N[CH](CC[CH](O)[CH](CO)NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CO)C(CCC(C(=O)O)NC(=O)C)O)O
CACTVS 3.385CC(=O)N[C@@H](CC[C@H](O)[C@H](CO)NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
Name:(2~{S},5~{S},6~{S})-2-acetamido-6-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-5,7-bis(oxidanyl)heptanoic acid;
PLP-(5S,6S)-N2-acetyl-DADH
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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