Chemical Components in the PDB

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T0T : Summary

Code

T0T

One-letter code

X

Molecule name

(1R)-1-{4-[(E)-2-(2-aminophenyl)ethenyl]phenyl}-1,4-anhydro-2-deoxy-5-O-phosphonato-D-erythro-pentitol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R)-1-{4-[(E)-2-(2-aminophenyl)ethenyl]phenyl}-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol
OpenEye OEToolkits 1.7.6 [(2R,3S,5R)-5-[4-[(E)-2-(2-aminophenyl)ethenyl]phenyl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C19 H22 N O6 P

Formal charge

0

Molecular weight

391.355 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(OCC3OC(c2ccc(\C=C\c1ccccc1N)cc2)CC3O)O
SMILES CACTVS 3.385 Nc1ccccc1C=Cc2ccc(cc2)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C=Cc2ccc(cc2)C3CC(C(O3)COP(=O)(O)O)O)N
Canonical SMILES CACTVS 3.385 Nc1ccccc1/C=C/c2ccc(cc2)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)/C=C/c2ccc(cc2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N

IUPAC InChI

InChI=1S/C19H22NO6P/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)18-11-17(21)19(26-18)12-25-27(22,23)24/h1-10,17-19,21H,11-12,20H2,(H2,22,23,24)/b8-5+/t17-,18+,19+/m0/s1

IUPAC InChI key

NAVOUHWZGHPJBG-YOKLGZCWSA-N
T0T

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-24

Last modified at

2014-11-28

Status

Released

Obsoleted

Not Assigned