Chemical Components in the PDB

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9NQ : Summary

Code

9NQ

One-letter code

X

Molecule name

Leniolisib

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[(3~{S})-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one

Formula

C21 H25 F3 N6 O2

Formal charge

0

Molecular weight

450.457 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)N1CC[CH](C1)Nc2ncnc3CCN(Cc23)c4cnc(OC)c(c4)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)N1CCC(C1)Nc2c3c(ncn2)CCN(C3)c4cc(c(nc4)OC)C(F)(F)F
Canonical SMILES CACTVS 3.385 CCC(=O)N1CC[C@@H](C1)Nc2ncnc3CCN(Cc23)c4cnc(OC)c(c4)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)N1CC[C@@H](C1)Nc2c3c(ncn2)CCN(C3)c4cc(c(nc4)OC)C(F)(F)F

IUPAC InChI

InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1

IUPAC InChI key

MWKYMZXCGYXLPL-ZDUSSCGKSA-N
9NQ

wwPDB Information

Atom count

57 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-12

Last modified at

2017-09-15

Status

Released

Obsoleted

Not Assigned