PDB Chemical Component HEY

Experimental Model

Chemical Description

Name (2E)-2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-PHOSPHONOPENT-2-ENOIC ACID
Formula C13 H20 N2 O10 P2
Formal charge 0
Molecular weight 426.253 g/mol
Component type NON-POLYMER

Chemical features

Atom count 47
Chiral atom count 0
Bond count 47
Aromatic bond count 6

Chemical Identifiers

Systematic name (ACDLabs) (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-5-phosphonopent-2-enoic acid
Systematic name (OpenEye OEToolkits) (E)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-5-phosphono-pent-2-enoic acid

Chemical Descriptors

Stereo SMILES (CACTVS) Cc1ncc(CO[P](O)(O)=O)c(CN\C(=C\CC[P](O)(O)=O)C(O)=O)c1O
SMILES (CACTVS) Cc1ncc(CO[P](O)(O)=O)c(CNC(=CCC[P](O)(O)=O)C(O)=O)c1O
Stereo SMILES (OpenEye) Cc1c(c(c(cn1)COP(=O)(O)O)CN/C(=C/CCP(=O)(O)O)/C(=O)O)O
InChI descriptor InChI=1/C13H20N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h3,5,15-16H,2,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b11-3+/f/h17,19-20,22-23H
InChIKey descriptor TVSPSLFYIKMGSC-SPOXFVLSDU

Status Information

Last modified 2008-10-14
Created 2003-12-10
Release status REL
Model PDB code 1V7C
Processing site RCSB