Chemical Components in the PDB

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TT : Summary

Code

TT

One-letter code

N

Molecule name

[(1R,3R,4S,9R,10S,12R,15AS,15BR,18BR,18CS)-10-HYDROXY-15A,15B-DIMETHYL-13,15,16,18-TETRAOXOHEXADECAHYDRO-8H-9,12-EPOXY-1,4-METHANO-2,5,7-TRIOXA-12A,14,17,18A-TETRAAZACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-3-YL]METHYL DIHYDROGEN PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 [(1R,3R,4S,9R,10S,12R,15aS,15bR,18bR,18cS)-10-hydroxy-15a,15b-dimethyl-13,15,16,18-tetraoxohexadecahydro-8H-9,12-epoxy-1,4-methano-2,5,7-trioxa-12a,14,17,18a-tetraazacyclohexadeca[1,2,3,4-def]biphenylen-3-yl]methyl dihydrogen phosphate

Formula

C21 H29 N4 O13 P

Formal charge

0

Molecular weight

576.448 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2NC(=O)C6(C)C1(C(=O)NC(=O)N3C1C6N2C5OC(COP(=O)(O)O)C(OCOCC4OC3CC4O)C5)C
SMILES CACTVS 3.341 C[C]12[CH]3[CH]4N([CH]5C[CH](OCOC[CH]6O[CH](C[CH]6O)N3C(=O)NC1=O)[CH](CO[P](O)(O)=O)O5)C(=O)NC(=O)[C]24C
SMILES OpenEye OEToolkits 1.5.0 CC12C3C4C1(C(=O)NC(=O)N4C5CC(C(O5)COP(=O)(O)O)OCOCC6C(CC(N3C(=O)NC2=O)O6)O)C
Canonical SMILES CACTVS 3.341 C[C@]12[C@H]3[C@@H]4N([C@H]5C[C@H](OCOC[C@H]6O[C@H](C[C@@H]6O)N3C(=O)NC1=O)[C@@H](CO[P](O)(O)=O)O5)C(=O)NC(=O)[C@]24C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@]12[C@H]3[C@H]4[C@@]1(C(=O)NC(=O)N4[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)OCOC[C@@H]6[C@H](C[C@H](N3C(=O)NC2=O)O6)O)C

IUPAC InChI

InChI=1S/C21H29N4O13P/c1-20-14-15-21(20,2)17(28)23-19(30)25(15)13-4-9(11(38-13)6-36-39(31,32)33)35-7-34-5-10-8(26)3-12(37-10)24(14)18(29)22-16(20)27/h8-15,26H,3-7H2,1-2H3,(H,22,27,29)(H,23,28,30)(H2,31,32,33)/t8-,9-,10+,11+,12+,13+,14+,15-,20-,21+/m0/s1

IUPAC InChI key

OEDVFXVLZFMULF-LLNRWBJTSA-N
TT

wwPDB Information

Atom count

68 (39 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

Not Assigned

Defined at

2006-11-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned