Chemical Components in the PDB

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H7E : Summary

Code

H7E

One-letter code

X

Molecule name

[1-[4-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]phenyl]piperidin-4-yl]-trimethyl-azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [1-[4-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]phenyl]piperidin-4-yl]-trimethyl-azanium

Formula

C34 H39 Cl N7 O2

Formal charge

1

Molecular weight

613.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(cc4)N5CCC(CC5)[N+](C)(C)C)N=C(c6ccc(Cl)cc6)c2c1
SMILES OpenEye OEToolkits 2.0.6 Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)Nc4ccc(cc4)N5CCC(CC5)[N+](C)(C)C)c6ccc(cc6)Cl)OC
Canonical SMILES CACTVS 3.385 COc1ccc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(cc4)N5CCC(CC5)[N+](C)(C)C)N=C(c6ccc(Cl)cc6)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)Nc4ccc(cc4)N5CCC(CC5)[N+](C)(C)C)c6ccc(cc6)Cl)OC

IUPAC InChI

InChI=1S/C34H38ClN7O2/c1-22-38-39-34-30(21-32(43)36-25-10-12-26(13-11-25)40-18-16-27(17-19-40)42(2,3)4)37-33(23-6-8-24(35)9-7-23)29-20-28(44-5)14-15-31(29)41(22)34/h6-15,20,27,30H,16-19,21H2,1-5H3/p+1/t30-/m0/s1

IUPAC InChI key

WDWNSWKCDGLBCQ-PMERELPUSA-O
H7E

wwPDB Information

Atom count

83 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-19

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned