Chemical Components in the PDB

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3ZE : Summary

Code

3ZE

One-letter code

X

Molecule name

{2-[(3S,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl}phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {2-[(3S,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl}phosphonic acid
OpenEye OEToolkits 1.7.6 [2-[(3S,4R)-3-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-oxidanyl-pyrrolidin-1-yl]-2-oxidanylidene-ethyl]phosphonic acid

Formula

C11 H15 N6 O6 P

Formal charge

0

Molecular weight

358.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N3CC(n1c2N=C(N)NC(=O)c2nc1)C(O)C3)CP(=O)(O)O
SMILES CACTVS 3.385 NC1=Nc2n(cnc2C(=O)N1)[CH]3CN(C[CH]3O)C(=O)C[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1C3CN(CC3O)C(=O)CP(=O)(O)O)N=C(NC2=O)N
Canonical SMILES CACTVS 3.385 NC1=Nc2n(cnc2C(=O)N1)[C@H]3CN(C[C@H]3O)C(=O)C[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1[C@H]3CN(C[C@H]3O)C(=O)CP(=O)(O)O)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C11H15N6O6P/c12-11-14-9-8(10(20)15-11)13-4-17(9)5-1-16(2-6(5)18)7(19)3-24(21,22)23/h4-6,18H,1-3H2,(H2,21,22,23)(H3,12,14,15,20)/t5-,6+/m0/s1

IUPAC InChI key

PIHCTBQWWHFPNB-NTSWFWBYSA-N
3ZE

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-16

Last modified at

2014-12-19

Status

Released

Obsoleted

Not Assigned