Chemical Components in the PDB

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48C : Summary

Code

48C

One-letter code

X

Molecule name

5'-(D-alanylamino)-5'-deoxyuridine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-(D-alanylamino)-5'-deoxyuridine
OpenEye OEToolkits 1.9.2 (2R)-2-azanyl-N-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]propanamide

Formula

C12 H18 N4 O6

Formal charge

0

Molecular weight

314.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC(=O)C(N)C
SMILES CACTVS 3.385 C[CH](N)C(=O)NC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O
SMILES OpenEye OEToolkits 1.9.2 CC(C(=O)NCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)N
Canonical SMILES CACTVS 3.385 C[C@@H](N)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H](C(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)N

IUPAC InChI

InChI=1S/C12H18N4O6/c1-5(13)10(20)14-4-6-8(18)9(19)11(22-6)16-3-2-7(17)15-12(16)21/h2-3,5-6,8-9,11,18-19H,4,13H2,1H3,(H,14,20)(H,15,17,21)/t5-,6-,8-,9-,11-/m1/s1

IUPAC InChI key

DKBBANYKDGGYBY-LODYRLCVSA-N
48C

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-12

Last modified at

2015-09-11

Status

Released

Obsoleted

Not Assigned