Chemical Components in the PDB

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ZY3 : Summary

Code

ZY3

One-letter code

X

Molecule name

N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-6-(ETHYLAMINO)-1-METHYL-1,3,4,5-TETRAHYDRO-2,1-BENZOTHIAZEPINE-8-CARBOXAMIDE 2,2-DIOXIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-6-(ethylamino)-1-methyl-1,3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2-dioxide
OpenEye OEToolkits 1.6.1 6-ethylamino-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenyl-butan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-benzo[c][1,2]thiazepine-8-carboxamide

Formula

C31 H40 N4 O5 S

Formal charge

0

Molecular weight

580.738 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1cc2c(c(NCC)c1)CCCS(=O)(=O)N2C)NC(Cc3ccccc3)C(O)CNCc4cccc(OC)c4
SMILES CACTVS 3.352 CCNc1cc(cc2N(C)[S](=O)(=O)CCCc12)C(=O)N[CH](Cc3ccccc3)[CH](O)CNCc4cccc(OC)c4
SMILES OpenEye OEToolkits 1.6.1 CCNc1cc(cc2c1CCCS(=O)(=O)N2C)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)OC)O
Canonical SMILES CACTVS 3.352 CCNc1cc(cc2N(C)[S](=O)(=O)CCCc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(OC)c4
Canonical SMILES OpenEye OEToolkits 1.6.1 CCNc1cc(cc2c1CCCS(=O)(=O)N2C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)OC)O

IUPAC InChI

InChI=1S/C31H40N4O5S/c1-4-33-27-18-24(19-29-26(27)14-9-15-41(38,39)35(29)2)31(37)34-28(17-22-10-6-5-7-11-22)30(36)21-32-20-23-12-8-13-25(16-23)40-3/h5-8,10-13,16,18-19,28,30,32-33,36H,4,9,14-15,17,20-21H2,1-3H3,(H,34,37)/t28-,30+/m0/s1

IUPAC InChI key

JAQQVYMOVUUAHB-MFMCTBQISA-N
ZY3

wwPDB Information

Atom count

81 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned