PDB Chemical Component ADP

Ideal Model

Chemical Description

Name ADENOSINE-5'-DIPHOSPHATE
Formula C10 H15 N5 O10 P2
Formal charge 0
Molecular weight 427.201 g/mol
Component type NON-POLYMER
Nonstandard Parent Id A

Chemical features

Atom count 42
Chiral atom count 5
Chiral atoms PA C4' C3' C2' C1'
Bond count 44
Aromatic bond count 10

Chemical Identifiers

Systematic name (ACDLabs) adenosine 5'-(trihydrogen diphosphate)
Systematic name (OpenEye OEToolkits) [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate

Chemical Descriptors

Stereo SMILES (CACTVS) Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
SMILES (CACTVS) Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
Stereo SMILES (OpenEye) c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
InChI descriptor InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19,21H,11H2
InChIKey descriptor XTWYTFMLZFPYCI-PMDNFNIXDW

Status Information

Last modified 2008-10-14
Created 1999-07-08
Release status REL
Model PDB code 1PHP
Processing site RCSB