Chemical Components in the PDB

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9HT : Summary

Code

9HT

One-letter code

X

Molecule name

(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide

Formula

C24 H26 Cl N5 O2

Formal charge

0

Molecular weight

451.949 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCNC(=O)[CH](CC)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
SMILES OpenEye OEToolkits 2.0.6 CCC(C1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)NCC
Canonical SMILES CACTVS 3.385 CCNC(=O)[C@H](CC)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@H]([C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)NCC

IUPAC InChI

InChI=1S/C24H26ClN5O2/c1-5-18(24(31)26-6-2)22-23-29-28-14(3)30(23)20-12-11-17(32-4)13-19(20)21(27-22)15-7-9-16(25)10-8-15/h7-13,18,22H,5-6H2,1-4H3,(H,26,31)/t18-,22+/m1/s1

IUPAC InChI key

CNRGCXBSRCBICF-GCJKJVERSA-N
9HT

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-24

Last modified at

2018-02-09

Status

Released

Obsoleted

Not Assigned