Chemical Components in the PDB

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L90 : Summary

Code

L90

One-letter code

X

Molecule name

8-butyl-1-methyl-7-(5-methyl-1H-indazol-4-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 8-butyl-1-methyl-7-(5-methyl-1H-indazol-4-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
OpenEye OEToolkits 1.7.6 6-butyl-4-methyl-7-(5-methyl-1H-indazol-4-yl)purino[7,8-a]imidazole-1,3-dione

Formula

C20 H21 N7 O2

Formal charge

0

Molecular weight

391.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C5c1c(nc4n1cc(c2c(ccc3c2cnn3)C)n4CCCC)N(C(=O)N5)C
SMILES CACTVS 3.370 CCCCn1c(cn2c1nc3N(C)C(=O)NC(=O)c23)c4c(C)ccc5[nH]ncc45
SMILES OpenEye OEToolkits 1.7.6 CCCCn1c(cn2c1nc3c2C(=O)NC(=O)N3C)c4c(ccc5c4cn[nH]5)C
Canonical SMILES CACTVS 3.370 CCCCn1c(cn2c1nc3N(C)C(=O)NC(=O)c23)c4c(C)ccc5[nH]ncc45
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCn1c(cn2c1nc3c2C(=O)NC(=O)N3C)c4c(ccc5c4cn[nH]5)C

IUPAC InChI

InChI=1S/C20H21N7O2/c1-4-5-8-26-14(15-11(2)6-7-13-12(15)9-21-24-13)10-27-16-17(22-19(26)27)25(3)20(29)23-18(16)28/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,24)(H,23,28,29)

IUPAC InChI key

DQROUBDXZUEWBE-UHFFFAOYSA-N
L90

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-24

Last modified at

2013-01-18

Status

Released

Obsoleted

Not Assigned