Chemical Components in the PDB

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8NI : Summary

Code

8NI

One-letter code

X

Molecule name

N-[(5S)-2-amino-5-formamido-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(5S)-2-amino-5-formamido-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},5~{R})-5-[(2-azanyl-5-formamido-6-oxidanylidene-5~{H}-pyrimidin-4-yl)amino]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H16 N5 O8 P

Formal charge

0

Molecular weight

365.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC1OC(NC2=NC(N)=NC(=O)C2NC=O)CC1O
SMILES CACTVS 3.385 NC1=NC(=O)[CH](NC=O)C(=N1)N[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
SMILES OpenEye OEToolkits 2.0.7 C1C(C(OC1NC2=NC(=NC(=O)C2NC=O)N)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 NC1=NC(=O)[C@@H](NC=O)C(=N1)N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
Canonical SMILES OpenEye OEToolkits 2.0.7 C1[C@@H]([C@H](O[C@H]1NC2=NC(=NC(=O)C2NC=O)N)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C10H16N5O8P/c11-10-14-8(7(12-3-16)9(18)15-10)13-6-1-4(17)5(23-6)2-22-24(19,20)21/h3-7,17H,1-2H2,(H,12,16)(H2,19,20,21)(H3,11,13,14,15,18)/t4-,5+,6+,7-/m0/s1

IUPAC InChI key

WCQYTGCUHURFQH-WNJXEPBRSA-N
8NI

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-22

Last modified at

2022-07-29

Status

Released

Obsoleted

Not Assigned