Chemical Components in the PDB

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3L0 : Summary

Code

3L0

One-letter code

X

Molecule name

(1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one

Synonyms

(6-[(1,3-Dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-methyl-7-phenyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one)

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one
OpenEye OEToolkits 1.7.6 (1R)-9-[(1,3-dimethylazetidin-3-yl)-methyl-amino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

Formula

C23 H27 N5 O2

Formal charge

0

Molecular weight

405.493 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C5NN=C1N(c4c(OC1)cc(c2ccccc2)c(N(C3(C)CN(C)C3)C)c4)C5C
SMILES CACTVS 3.385 C[CH]1N2C(=NNC1=O)COc3cc(c4ccccc4)c(cc23)N(C)C5(C)CN(C)C5
SMILES OpenEye OEToolkits 1.7.6 CC1C(=O)NN=C2N1c3cc(c(cc3OC2)c4ccccc4)N(C)C5(CN(C5)C)C
Canonical SMILES CACTVS 3.385 C[C@H]1N2C(=NNC1=O)COc3cc(c4ccccc4)c(cc23)N(C)C5(C)CN(C)C5
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1C(=O)NN=C2N1c3cc(c(cc3OC2)c4ccccc4)N(C)C5(CN(C5)C)C

IUPAC InChI

InChI=1S/C23H27N5O2/c1-15-22(29)25-24-21-12-30-20-10-17(16-8-6-5-7-9-16)18(11-19(20)28(15)21)27(4)23(2)13-26(3)14-23/h5-11,15H,12-14H2,1-4H3,(H,25,29)/t15-/m1/s1

IUPAC InChI key

RGCJJZQGWXZHJQ-OAHLLOKOSA-N
3L0

wwPDB Information

Atom count

57 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-10

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned