Chemical Components in the PDB

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9HZ : Summary

Code

9HZ

One-letter code

X

Molecule name

methyl (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]pent-4-enoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 methyl (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]pent-4-enoate

Formula

C24 H23 Cl N4 O3

Formal charge

0

Molecular weight

450.917 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)[CH](CC=C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
SMILES OpenEye OEToolkits 2.0.6 Cc1nnc2n1-c3ccc(cc3C(=NC2C(CC=C)C(=O)OC)c4ccc(cc4)Cl)OC
Canonical SMILES CACTVS 3.385 COC(=O)[C@H](CC=C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2[C@@H](CC=C)C(=O)OC)c4ccc(cc4)Cl)OC

IUPAC InChI

InChI=1S/C24H23ClN4O3/c1-5-6-18(24(30)32-4)22-23-28-27-14(2)29(23)20-12-11-17(31-3)13-19(20)21(26-22)15-7-9-16(25)10-8-15/h5,7-13,18,22H,1,6H2,2-4H3/t18-,22+/m1/s1

IUPAC InChI key

LNODZYMQLCXVKL-GCJKJVERSA-N
9HZ

wwPDB Information

Atom count

55 (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