Chemical Components in the PDB

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E4A : Summary

Code

E4A

One-letter code

X

Molecule name

(4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
OpenEye OEToolkits 2.0.6 (4~{S})-19-ethanoyl-4-[(1~{R})-1-oxidanyl-2-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1^{6,10}]docosa-1(20),6(22),7,9,17(21),18-hexaen-2-one

Formula

C35 H43 N3 O4

Formal charge

0

Molecular weight

569.734 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(Cc3cc(OCCCCNc1cc(cc(c1)C(C)=O)C(N2)=O)ccc3)C(CNC4(CC4)c5cc(ccc5)C(C)C)O
SMILES CACTVS 3.385 CC(C)c1cccc(c1)C2(CC2)NC[CH](O)[CH]3Cc4cccc(OCCCCNc5cc(cc(c5)C(=O)N3)C(C)=O)c4
SMILES OpenEye OEToolkits 2.0.6 CC(C)c1cccc(c1)C2(CC2)NCC(C3Cc4cccc(c4)OCCCCNc5cc(cc(c5)C(=O)C)C(=O)N3)O
Canonical SMILES CACTVS 3.385 CC(C)c1cccc(c1)C2(CC2)NC[C@@H](O)[C@@H]3Cc4cccc(OCCCCNc5cc(cc(c5)C(=O)N3)C(C)=O)c4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)c1cccc(c1)C2(CC2)NC[C@H]([C@@H]3Cc4cccc(c4)OCCCCNc5cc(cc(c5)C(=O)C)C(=O)N3)O

IUPAC InChI

InChI=1S/C35H43N3O4/c1-23(2)26-9-7-10-29(19-26)35(12-13-35)37-22-33(40)32-17-25-8-6-11-31(16-25)42-15-5-4-14-36-30-20-27(24(3)39)18-28(21-30)34(41)38-32/h6-11,16,18-21,23,32-33,36-37,40H,4-5,12-15,17,22H2,1-3H3,(H,38,41)/t32-,33+/m0/s1

IUPAC InChI key

LUJWXMKDHHFLOK-JHOUSYSJSA-N
E4A

wwPDB Information

Atom count

85 (42 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