Chemical Components in the PDB

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9HW : Summary

Code

9HW

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-propanamide

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-propanamide

Formula

C23 H24 Cl N5 O2

Formal charge

0

Molecular weight

437.922 Da

SMILES

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

IUPAC InChI

InChI=1S/C23H24ClN5O2/c1-5-25-23(30)13(2)20-22-28-27-14(3)29(22)19-11-10-17(31-4)12-18(19)21(26-20)15-6-8-16(24)9-7-15/h6-13,20H,5H2,1-4H3,(H,25,30)/t13-,20+/m1/s1

IUPAC InChI key

LTQHMHHEKFOBRX-XCLFUZPHSA-N
9HW

wwPDB Information

Atom count

55 (31 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