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BioLiP

PDB CCD ID: PY4
Number of entries in BioLiP: 2
Chemical formula: C12 H19 N2 O7 P
InChI: InChI=1S/C12H19N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h4,10,14-15H,3,5-6H2,1-2H3,(H,16,17)(H2,18,19,20)/t10-/m1/s1
InChIKey: VRMPGTOTVVJQMU-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[C@@H](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)CC
OpenEye OEToolkits 1.5.0CC[C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.341CC[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CCC(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
Name:2-[O-PHOSPHONOPYRIDOXYL]-AMINO- BUTYRIC ACID;
VITAMIN B6 COMPLEXED WITH 2-AMINO-BUTYRIC ACID
ZINC: ZINC000002047163
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).
  • 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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