Chemical Components in the PDB

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6T3 : Summary

Code

6T3

One-letter code

X

Molecule name

11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene

Systematic names

Not Assigned

Formula

C28 H32 N4 O3

Formal charge

0

Molecular weight

472.579 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C1CCN(C1)CCOc2ccc3Nc4nccc(n4)c5cccc(COCC=CCOCc2c3)c5
SMILES OpenEye OEToolkits 2.0.5 c1cc2cc(c1)-c3ccnc(n3)Nc4ccc(c(c4)COCC=CCOC2)OCCN5CCCC5
Canonical SMILES CACTVS 3.385 C1CCN(C1)CCOc2ccc3Nc4nccc(n4)c5cccc(COC/C=C/COCc2c3)c5
Canonical SMILES OpenEye OEToolkits 2.0.5 c1cc2cc(c1)-c3ccnc(n3)Nc4ccc(c(c4)COC/C=C/COC2)OCCN5CCCC5

IUPAC InChI

InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+

IUPAC InChI key

HWXVIOGONBBTBY-ONEGZZNKSA-N
6T3

wwPDB Information

Atom count

67 (35 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