Chemical Components in the PDB

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9RC : Summary

Code

9RC

One-letter code

X

Molecule name

5'-O-[(S)-hydroxy(4-nitrophenoxy)phosphoryl]thymidine

Synonyms

PNP-TMP

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-[(S)-hydroxy(4-nitrophenoxy)phosphoryl]thymidine
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate

Formula

C16 H18 N3 O10 P

Formal charge

0

Molecular weight

443.302 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(=O)C(C)=CN1C2CC(O)C(O2)COP(Oc3ccc([N+]([O-])=O)cc3)(=O)O
SMILES CACTVS 3.385 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)Oc3ccc(cc3)[N+]([O-])=O)O2)C(=O)NC1=O
SMILES OpenEye OEToolkits 2.0.6 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)Oc3ccc(cc3)[N+](=O)[O-])O
Canonical SMILES CACTVS 3.385 CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)Oc3ccc(cc3)[N+]([O-])=O)O2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)Oc3ccc(cc3)[N+](=O)[O-])O

IUPAC InChI

InChI=1S/C16H18N3O10P/c1-9-7-18(16(22)17-15(9)21)14-6-12(20)13(28-14)8-27-30(25,26)29-11-4-2-10(3-5-11)19(23)24/h2-5,7,12-14,20H,6,8H2,1H3,(H,25,26)(H,17,21,22)/t12-,13+,14+/m0/s1

IUPAC InChI key

RWOAVOYBVRQNIZ-BFHYXJOUSA-N
9RC

wwPDB Information

Atom count

48 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-28

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned