Chemical Components in the PDB

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E5A : Summary

Code

E5A

One-letter code

X

Molecule name

(10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione
OpenEye OEToolkits 2.0.6 (10~{S},13~{S})-9,10-dimethyl-13-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione

Formula

C30 H43 N3 O4

Formal charge

0

Molecular weight

509.68 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3(N(C(CCCCCOc1cc(ccc1)CC(C(CNCc2cc(ccc2)C(C)C)O)NC3=O)=O)C)C
SMILES CACTVS 3.385 CC(C)c1cccc(CNC[CH](O)[CH]2Cc3cccc(OCCCCCC(=O)N(C)[CH](C)C(=O)N2)c3)c1
SMILES OpenEye OEToolkits 2.0.6 CC1C(=O)NC(Cc2cccc(c2)OCCCCCC(=O)N1C)C(CNCc3cccc(c3)C(C)C)O
Canonical SMILES CACTVS 3.385 CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c3)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1C(=O)N[C@@H](Cc2cccc(c2)OCCCCCC(=O)N1C)[C@@H](CNCc3cccc(c3)C(C)C)O

IUPAC InChI

InChI=1S/C30H43N3O4/c1-21(2)25-12-8-11-24(16-25)19-31-20-28(34)27-18-23-10-9-13-26(17-23)37-15-7-5-6-14-29(35)33(4)22(3)30(36)32-27/h8-13,16-17,21-22,27-28,31,34H,5-7,14-15,18-20H2,1-4H3,(H,32,36)/t22-,27-,28+/m0/s1

IUPAC InChI key

FUURZWWGPRBEOS-QLCOJLISSA-N
E5A

wwPDB Information

Atom count

80 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-04

Last modified at

2020-05-29

Status

Released

Obsoleted

Not Assigned