Chemical Components in the PDB

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4DT : Summary

Code

4DT

One-letter code

X

Molecule name

3-[6-({4-[ethyl(1H-indazol-4-yl)amino]-5-fluoropyrimidin-2-yl}amino)-2,4-dihydro-1H-indazol-1-yl]propan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[6-({4-[ethyl(1H-indazol-4-yl)amino]-5-fluoropyrimidin-2-yl}amino)-2,4-dihydro-1H-indazol-1-yl]propan-1-ol
OpenEye OEToolkits 1.9.2 3-[6-[[4-[ethyl(1H-indazol-4-yl)amino]-5-fluoranyl-pyrimidin-2-yl]amino]-2,4-dihydroindazol-1-yl]propan-1-ol

Formula

C23 H25 F N8 O

Formal charge

0

Molecular weight

448.496 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc3cnc(NC1=CCC=2C(=C1)N(NC=2)CCCO)nc3N(c5c4cnnc4ccc5)CC
SMILES CACTVS 3.385 CCN(c1cccc2[nH]ncc12)c3nc(NC4=CCC5=CNN(CCCO)C5=C4)ncc3F
SMILES OpenEye OEToolkits 1.9.2 CCN(c1cccc2c1cn[nH]2)c3c(cnc(n3)NC4=CCC5=CNN(C5=C4)CCCO)F
Canonical SMILES CACTVS 3.385 CCN(c1cccc2[nH]ncc12)c3nc(NC4=CCC5=CNN(CCCO)C5=C4)ncc3F
Canonical SMILES OpenEye OEToolkits 1.9.2 CCN(c1cccc2c1cn[nH]2)c3c(cnc(n3)NC4=CCC5=CNN(C5=C4)CCCO)F

IUPAC InChI

InChI=1S/C23H25FN8O/c1-2-31(20-6-3-5-19-17(20)13-26-30-19)22-18(24)14-25-23(29-22)28-16-8-7-15-12-27-32(9-4-10-33)21(15)11-16/h3,5-6,8,11-14,27,33H,2,4,7,9-10H2,1H3,(H,26,30)(H,25,28,29)

IUPAC InChI key

WTARZSVAAGFJEN-UHFFFAOYSA-N
4DT

wwPDB Information

Atom count

58 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-04

Last modified at

2015-10-09

Status

Released

Obsoleted

Not Assigned