Chemical Components in the PDB

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6T2 : Summary

Code

6T2

One-letter code

X

Molecule name

1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine

Synonyms

Crenolanib

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine

Formula

C26 H29 N5 O2

Formal charge

0

Molecular weight

443.541 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1(COC1)COc2ccc3n(cnc3c2)c4ccc5cccc(N6CCC(N)CC6)c5n4
SMILES OpenEye OEToolkits 2.0.5 CC1(COC1)COc2ccc3c(c2)ncn3c4ccc5cccc(c5n4)N6CCC(CC6)N
Canonical SMILES CACTVS 3.385 CC1(COC1)COc2ccc3n(cnc3c2)c4ccc5cccc(N6CCC(N)CC6)c5n4
Canonical SMILES OpenEye OEToolkits 2.0.5 CC1(COC1)COc2ccc3c(c2)ncn3c4ccc5cccc(c5n4)N6CCC(CC6)N

IUPAC InChI

InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3

IUPAC InChI key

DYNHJHQFHQTFTP-UHFFFAOYSA-N
6T2

wwPDB Information

Atom count

62 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-17

Last modified at

2017-11-24

Status

Released

Obsoleted

Not Assigned