Chemical Components in the PDB

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85Y : Summary

Code

85Y

One-letter code

U

Molecule name

2'-deoxy-5-{[(naphthalen-2-yl)methyl]carbamoyl}uridine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-deoxy-5-{[(naphthalen-2-yl)methyl]carbamoyl}uridine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},5~{R})-5-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C21 H22 N3 O9 P

Formal charge

0

Molecular weight

491.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3(N(C=C(C(=O)NCc2cc1ccccc1cc2)C(N3)=O)C4OC(C(C4)O)COP(O)(=O)O)=O
SMILES CACTVS 3.385 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3ccc4ccccc4c3)C(=O)NC2=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc2cc(ccc2c1)CNC(=O)C3=CN(C(=O)NC3=O)C4CC(C(O4)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCc3ccc4ccccc4c3)C(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2cc(ccc2c1)CNC(=O)C3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C21H22N3O9P/c25-16-8-18(33-17(16)11-32-34(29,30)31)24-10-15(20(27)23-21(24)28)19(26)22-9-12-5-6-13-3-1-2-4-14(13)7-12/h1-7,10,16-18,25H,8-9,11H2,(H,22,26)(H,23,27,28)(H2,29,30,31)/t16-,17+,18+/m0/s1

IUPAC InChI key

OIDHQCJPEWHGIY-RCCFBDPRSA-N
85Y

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

U

Defined at

2017-01-06

Last modified at

2018-08-13

Status

Released

Obsoleted

Not Assigned