Chemical Components in the PDB

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4X7 : Summary

Code

4X7

One-letter code

X

Molecule name

(2-{[(2S)-1-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxypropan-2-yl]oxy}ethyl)phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2-{[(2S)-1-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxypropan-2-yl]oxy}ethyl)phosphonic acid
OpenEye OEToolkits 1.9.2 2-[(2S)-1-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-propan-2-yl]oxyethylphosphonic acid

Formula

C10 H16 N5 O6 P

Formal charge

0

Molecular weight

333.238 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12c(C(=O)NC(N)=N1)ncn2CC(OCCP(O)(O)=O)CO
SMILES CACTVS 3.385 NC1=Nc2n(C[CH](CO)OCC[P](O)(O)=O)cnc2C(=O)N1
SMILES OpenEye OEToolkits 1.9.2 c1nc2c(n1CC(CO)OCCP(=O)(O)O)N=C(NC2=O)N
Canonical SMILES CACTVS 3.385 NC1=Nc2n(C[C@@H](CO)OCC[P](O)(O)=O)cnc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1nc2c(n1C[C@@H](CO)OCCP(=O)(O)O)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C10H16N5O6P/c11-10-13-8-7(9(17)14-10)12-5-15(8)3-6(4-16)21-1-2-22(18,19)20/h5-6,16H,1-4H2,(H2,18,19,20)(H3,11,13,14,17)/t6-/m0/s1

IUPAC InChI key

CRTHRZMQPBKEQP-LURJTMIESA-N
4X7

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-16

Last modified at

2015-09-18

Status

Released

Obsoleted

Not Assigned