Chemical Components in the PDB

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RLP : Summary

Code

RLP

One-letter code

X

Molecule name

3-(7-HYDROXY-8-RIBITYLLUMAZINE-6-YL) PROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[6-(2-carboxyethyl)-7-hydroxy-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-1-deoxy-D-ribitol
OpenEye OEToolkits 1.5.0 3-[7-hydroxy-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-6-yl]propanoic acid

Formula

C14 H18 N4 O9

Formal charge

0

Molecular weight

386.314 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCC=2N=C1C(=NC(=O)NC1=O)N(C=2O)CC(O)C(O)C(O)CO
SMILES CACTVS 3.341 OC[CH](O)[CH](O)[CH](O)CN1C(=C(CCC(O)=O)N=C2C(=O)NC(=O)N=C12)O
SMILES OpenEye OEToolkits 1.5.0 C(CC(=O)O)C1=C(N(C2=NC(=O)NC(=O)C2=N1)CC(C(C(CO)O)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C(=C(CCC(O)=O)N=C2C(=O)NC(=O)N=C12)O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CC(=O)O)C1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](CO)O)O)O)O

IUPAC InChI

InChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24,26H,1-4H2,(H,22,23)(H,17,25,27)/t6-,7+,10-/m0/s1

IUPAC InChI key

ZUXCIPRCLKZSHS-PJKMHFRUSA-N
RLP

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-02-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned