Chemical Components in the PDB

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QVV : Summary

Code

QVV

One-letter code

X

Molecule name

benzyl [2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate

Synonyms

SJ000988248

Systematic names

ProgramVersionName
ACDLabs 12.01 benzyl [2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate
OpenEye OEToolkits 2.0.7 (phenylmethyl) ~{N}-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidin-2-yl]propan-2-yl]carbamate

Formula

C23 H25 N9 O5

Formal charge

0

Molecular weight

507.502 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(NC(OCc1ccccc1)=O)C2=NC(=C(C(N2)=O)O)C(NCCn4c3ncnc(c3nc4)N)=O
SMILES CACTVS 3.385 CC(C)(NC(=O)OCc1ccccc1)C2=NC(=C(O)C(=O)N2)C(=O)NCCn3cnc4c(N)ncnc34
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCn2cnc3c2ncnc3N)NC(=O)OCc4ccccc4
Canonical SMILES CACTVS 3.385 CC(C)(NC(=O)OCc1ccccc1)C2=NC(=C(O)C(=O)N2)C(=O)NCCn3cnc4c(N)ncnc34
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCn2cnc3c2ncnc3N)NC(=O)OCc4ccccc4

IUPAC InChI

InChI=1S/C23H25N9O5/c1-23(2,31-22(36)37-10-13-6-4-3-5-7-13)21-29-14(16(33)20(35)30-21)19(34)25-8-9-32-12-28-15-17(24)26-11-27-18(15)32/h3-7,11-12,33H,8-10H2,1-2H3,(H,25,34)(H,31,36)(H2,24,26,27)(H,29,30,35)

IUPAC InChI key

MEMCKKGWXCKHJK-UHFFFAOYSA-N
QVV

wwPDB Information

Atom count

62 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-02

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned