Chemical Components in the PDB

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1D1 : Summary

Code

1D1

One-letter code

X

Molecule name

(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7,8-dihydropteridin-6(5H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits 1.7.6 (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7H-pteridin-6-one

Formula

C18 H23 N5 O

Formal charge

0

Molecular weight

325.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1N(c3cnc(nc3N(C1CC)C2CCCC2)c4cccn4)C
SMILES CACTVS 3.370 CC[CH]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)c4[nH]ccc4
SMILES OpenEye OEToolkits 1.7.6 CCC1C(=O)N(c2cnc(nc2N1C3CCCC3)c4ccc[nH]4)C
Canonical SMILES CACTVS 3.370 CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)c4[nH]ccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)c4ccc[nH]4)C

IUPAC InChI

InChI=1S/C18H23N5O/c1-3-14-18(24)22(2)15-11-20-16(13-9-6-10-19-13)21-17(15)23(14)12-7-4-5-8-12/h6,9-12,14,19H,3-5,7-8H2,1-2H3/t14-/m1/s1

IUPAC InChI key

DBHNCRPFJNHKDP-CQSZACIVSA-N
1D1

wwPDB Information

Atom count

47 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-10

Last modified at

2013-12-20

Status

Released

Obsoleted

Not Assigned