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BioLiP

PDB CCD ID: PY6
Number of entries in BioLiP: 2
Chemical formula: C14 H23 N2 O7 P
InChI: InChI=1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m0/s1
InChIKey: NHVFCSUYJRWFNW-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCC[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)CCCC
OpenEye OEToolkits 1.5.0CCCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CCCCC(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.341CCCC[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
Name:2-[O-PHOSPHONOPYRIDOXYL]-AMINO-HEXANOIC ACID;
VITAMIN B6 COMPLEXED WITH 2-AMINO-HEXANOIC ACID
DrugBank: DB02981
ZINC: ZINC000002047161
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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