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KLM : Summary

Code

KLM

One-letter code

X

Molecule name

8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione
OpenEye OEToolkits 2.0.6 8-(2,3-dihydro-1~{H}-inden-5-yl)-2-[[4-[(2~{S})-3-(dimethylamino)-2-oxidanyl-propoxy]phenyl]amino]-5~{H}-pteridine-6,7-dione

Formula

C26 H28 N6 O4

Formal charge

0

Molecular weight

488.538 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(C)CC(COc5ccc(Nc4ncc1c(N(C(C(N1)=O)=O)c3cc2CCCc2cc3)n4)cc5)O
SMILES CACTVS 3.385 CN(C)C[CH](O)COc1ccc(Nc2ncc3NC(=O)C(=O)N(c4ccc5CCCc5c4)c3n2)cc1
SMILES OpenEye OEToolkits 2.0.6 CN(C)CC(COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=O)N3)c4ccc5c(c4)CCC5)O
Canonical SMILES CACTVS 3.385 CN(C)C[C@H](O)COc1ccc(Nc2ncc3NC(=O)C(=O)N(c4ccc5CCCc5c4)c3n2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)C[C@@H](COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=O)N3)c4ccc5c(c4)CCC5)O

IUPAC InChI

InChI=1S/C26H28N6O4/c1-31(2)14-20(33)15-36-21-10-7-18(8-11-21)28-26-27-13-22-23(30-26)32(25(35)24(34)29-22)19-9-6-16-4-3-5-17(16)12-19/h6-13,20,33H,3-5,14-15H2,1-2H3,(H,29,34)(H,27,28,30)/t20-/m0/s1

IUPAC InChI key

FIEBLYFIDPTHGZ-FQEVSTJZSA-N
KLM

wwPDB Information

Atom count

64 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-02

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned