Chemical Components in the PDB

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5H0 : Summary

Code

5H0

One-letter code

X

Molecule name

(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
OpenEye OEToolkits 2.0.7 [(2~{R},3~{R})-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate

Formula

C22 H26 N2 O4 S

Formal charge

0

Molecular weight

414.518 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(C)CCN1c2ccccc2SC(C(OC(C)=O)C1=O)c1ccc(OC)cc1
SMILES CACTVS 3.385 COc1ccc(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O)[CH]2OC(C)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)O[C@H]1[C@H](Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC

IUPAC InChI

InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m0/s1

IUPAC InChI key

HSUGRBWQSSZJOP-LEWJYISDSA-N
5H0

wwPDB Information

Atom count

55 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-19

Last modified at

2021-10-29

Status

Released

Obsoleted

Not Assigned