Chemical Components in the PDB

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GUJ : Summary

Code

GUJ

One-letter code

X

Molecule name

3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine
OpenEye OEToolkits 2.0.6 4,13-dimethyl-5-(phenylmethyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraene

Formula

C17 H17 N3 O S

Formal charge

0

Molecular weight

311.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(nnc4COCc1c(sc(c1Cc2ccccc2)C)n34)C
SMILES CACTVS 3.385 Cc1sc2n3c(C)nnc3COCc2c1Cc4ccccc4
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c2c(s1)-n3c(nnc3COC2)C)Cc4ccccc4
Canonical SMILES CACTVS 3.385 Cc1sc2n3c(C)nnc3COCc2c1Cc4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c2c(s1)-n3c(nnc3COC2)C)Cc4ccccc4

IUPAC InChI

InChI=1S/C17H17N3OS/c1-11-14(8-13-6-4-3-5-7-13)15-9-21-10-16-19-18-12(2)20(16)17(15)22-11/h3-7H,8-10H2,1-2H3

IUPAC InChI key

QLGVMPYXPORRCO-UHFFFAOYSA-N
GUJ

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-01

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned