Chemical Components in the PDB

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C0Q : Summary

Code

C0Q

One-letter code

X

Molecule name

anilinopyrimidine ligand

Systematic names

Not Assigned

Formula

C21 H25 Cl N6 O3

Formal charge

0

Molecular weight

444.915 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)CCc2cc3Nc4nc(ncc4Cl)N5CCNC[CH]5COCCOc(c3)c12
SMILES OpenEye OEToolkits 2.0.6 CN1c2c(cc3cc2OCCOCC4CNCCN4c5ncc(c(n5)N3)Cl)CCC1=O
Canonical SMILES CACTVS 3.385 CN1C(=O)CCc2cc3Nc4nc(ncc4Cl)N5CCNC[C@@H]5COCCOc(c3)c12
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1c2c(cc3cc2OCCOC[C@H]4CNCCN4c5ncc(c(n5)N3)Cl)CCC1=O

IUPAC InChI

InChI=1S/C21H25ClN6O3/c1-27-18(29)3-2-13-8-14-9-17(19(13)27)31-7-6-30-12-15-10-23-4-5-28(15)21-24-11-16(22)20(25-14)26-21/h8-9,11,15,23H,2-7,10,12H2,1H3,(H,24,25,26)/t15-/m1/s1

IUPAC InChI key

HEBYPYJZLRAGKE-OAHLLOKOSA-N
C0Q

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-04

Last modified at

2018-10-19

Status

Released

Obsoleted

Not Assigned