Chemical Components in the PDB

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T0B : Summary

Code

T0B

One-letter code

X

Molecule name

[(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone

Formula

C23 H27 N5 O4

Formal charge

0

Molecular weight

437.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc2nc(nc(N)c2cc1OC)N3CCN([CH]4CCCC[CH]34)C(=O)c5occc5
SMILES OpenEye OEToolkits 2.0.7 COc1cc2c(cc1OC)nc(nc2N)N3CCN(C4C3CCCC4)C(=O)c5ccco5
Canonical SMILES CACTVS 3.385 COc1cc2nc(nc(N)c2cc1OC)N3CCN([C@H]4CCCC[C@@H]34)C(=O)c5occc5
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc2c(cc1OC)nc(nc2N)N3CCN([C@@H]4[C@H]3CCCC4)C(=O)c5ccco5

IUPAC InChI

InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17+/m0/s1

IUPAC InChI key

XBRXTUGRUXGBPX-DLBZAZTESA-N
T0B

wwPDB Information

Atom count

59 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-08

Last modified at

2022-01-07

Status

Released

Obsoleted

Not Assigned