Chemical Components in the PDB

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XAC : Summary

Code

XAC

One-letter code

X

Molecule name

N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide
OpenEye OEToolkits 1.7.0 N-(2-azanylethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]ethanamide

Formula

C21 H28 N6 O4

Formal charge

0

Molecular weight

428.485 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCN)COc3ccc(c2nc1c(C(=O)N(C(=O)N1CCC)CCC)n2)cc3
SMILES CACTVS 3.370 CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)NCCN)cc3
SMILES OpenEye OEToolkits 1.7.0 CCCN1c2c([nH]c(n2)c3ccc(cc3)OCC(=O)NCCN)C(=O)N(C1=O)CCC
Canonical SMILES CACTVS 3.370 CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)NCCN)cc3
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCN1c2c([nH]c(n2)c3ccc(cc3)OCC(=O)NCCN)C(=O)N(C1=O)CCC

IUPAC InChI

InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)

IUPAC InChI key

FIQGIOAELHTLHM-UHFFFAOYSA-N
XAC

wwPDB Information

Atom count

59 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-12

Last modified at

2011-09-02

Status

Released

Obsoleted

Not Assigned