Chemical Components in the PDB

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NBW : Summary

Code

NBW

One-letter code

X

Molecule name

~{N},~{N}-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N},~{N}-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-carboxamide

Formula

C23 H30 N8 O2

Formal charge

0

Molecular weight

450.537 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(ccc5n3)C(=O)N(C)C)cn2
SMILES OpenEye OEToolkits 2.0.7 CC1(CC1)Oc2c3c(ccc(n3)C(=O)N(C)C)nc(n2)Nc4cnn(c4)C5CCN(CC5)C
Canonical SMILES CACTVS 3.385 CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(ccc5n3)C(=O)N(C)C)cn2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(CC1)Oc2c3c(ccc(n3)C(=O)N(C)C)nc(n2)Nc4cnn(c4)C5CCN(CC5)C

IUPAC InChI

InChI=1S/C23H30N8O2/c1-23(9-10-23)33-20-19-17(5-6-18(26-19)21(32)29(2)3)27-22(28-20)25-15-13-24-31(14-15)16-7-11-30(4)12-8-16/h5-6,13-14,16H,7-12H2,1-4H3,(H,25,27,28)

IUPAC InChI key

LBHMENCKRXLUJV-UHFFFAOYSA-N
NBW

wwPDB Information

Atom count

63 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-22

Last modified at

2020-10-23

Status

Released

Obsoleted

Not Assigned