Chemical Components in the PDB

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NCU : Summary

Code

NCU

One-letter code

C

Molecule name

[(1R,5R,7R,8S)-7-(4-amino-5-methyl-2-oxopyrimidin-1(2H)-yl)-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]oct-5-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1R,5R,7R,8S)-7-(4-amino-5-methyl-2-oxopyrimidin-1(2H)-yl)-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]oct-5-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.9.2 [(1R,5R,7R,8S)-7-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-methyl-8-oxidanyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-5-yl]methyl dihydrogen phosphate

Formula

C12 H19 N4 O8 P

Formal charge

0

Molecular weight

378.275 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1N=C(N)C(=CN1C3OC2(C(O)C3ON(C)C2)COP(=O)(O)O)C
SMILES CACTVS 3.385 CN1C[C]2(CO[P](O)(O)=O)O[CH]([CH](O1)[CH]2O)N3C=C(C)C(=NC3=O)N
SMILES OpenEye OEToolkits 1.9.2 CC1=CN(C(=O)N=C1N)C2C3C(C(O2)(CN(O3)C)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 CN1C[C@]2(CO[P](O)(O)=O)O[C@H]([C@H](O1)[C@@H]2O)N3C=C(C)C(=NC3=O)N
Canonical SMILES OpenEye OEToolkits 1.9.2 CC1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@@](O2)(CN(O3)C)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C12H19N4O8P/c1-6-3-16(11(18)14-9(6)13)10-7-8(17)12(23-10,4-15(2)24-7)5-22-25(19,20)21/h3,7-8,10,17H,4-5H2,1-2H3,(H2,13,14,18)(H2,19,20,21)/t7-,8+,10-,12-/m1/s1

IUPAC InChI key

NFVTVBMMWKQGEV-UJYYTQATSA-N
NCU

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

DC

Defined at

2014-08-05

Last modified at

2015-08-14

Status

Released

Obsoleted

Not Assigned