Chemical Components in the PDB

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V01 : Summary

Code

V01

One-letter code

X

Molecule name

N-cyclopropyl-3-oxo-N-({4-[(pyrimidin-4-yl)carbamoyl]phenyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-cyclopropyl-3-oxo-N-({4-[(pyrimidin-4-yl)carbamoyl]phenyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-cyclopropyl-3-oxidanylidene-~{N}-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4~{H}-1,4-benzoxazine-7-carboxamide

Formula

C24 H21 N5 O4

Formal charge

0

Molecular weight

443.455 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1Nc2c(OC1)cc(cc2)C(=O)N(Cc3ccc(cc3)C(Nc4ncncc4)=O)C5CC5
SMILES CACTVS 3.385 O=C1COc2cc(ccc2N1)C(=O)N(Cc3ccc(cc3)C(=O)Nc4ccncn4)C5CC5
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccncn5
Canonical SMILES CACTVS 3.385 O=C1COc2cc(ccc2N1)C(=O)N(Cc3ccc(cc3)C(=O)Nc4ccncn4)C5CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccncn5

IUPAC InChI

InChI=1S/C24H21N5O4/c30-22-13-33-20-11-17(5-8-19(20)27-22)24(32)29(18-6-7-18)12-15-1-3-16(4-2-15)23(31)28-21-9-10-25-14-26-21/h1-5,8-11,14,18H,6-7,12-13H2,(H,27,30)(H,25,26,28,31)

IUPAC InChI key

KOZGEDUWAQFVAV-UHFFFAOYSA-N
V01

wwPDB Information

Atom count

54 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-09

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned