Chemical Components in the PDB

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6JE : Summary

Code

6JE

One-letter code

X

Molecule name

2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide
OpenEye OEToolkits 2.0.4 2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaene-9-yl]-~{N}-(4-hydroxyphenyl)ethanamide

Formula

C25 H22 Cl N5 O2 S

Formal charge

0

Molecular weight

491.992 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc4nnc5C(CC(=O)Nc1ccc(O)cc1)N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n45
SMILES CACTVS 3.385 Cc1sc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(O)cc4)N=C(c5ccc(Cl)cc5)c2c1C
SMILES OpenEye OEToolkits 2.0.4 Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)O)c5ccc(cc5)Cl)C
Canonical SMILES CACTVS 3.385 Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(O)cc4)N=C(c5ccc(Cl)cc5)c2c1C
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)O)c5ccc(cc5)Cl)C

IUPAC InChI

InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1

IUPAC InChI key

GNMUEVRJHCWKTO-FQEVSTJZSA-N
6JE

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-14

Last modified at

2018-07-27

Status

Released

Obsoleted

Not Assigned