Chemical Components in the PDB

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78E : Summary

Code

78E

One-letter code

X

Molecule name

3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,6S,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
OpenEye OEToolkits 1.7.6 (3S,6S,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone

Formula

C30 H42 N4 O6

Formal charge

0

Molecular weight

554.678 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1N3CCCC1C(OCCC=CC=CCCCCC(=O)NC(C(NC(Cc2cc(O)ccc2)C3=O)=O)C(C)C)=O
SMILES CACTVS 3.385 CC(C)[CH]1NC(=O)CCCCC=CC=CCCOC(=O)[CH]2CCC[N](N2)C(=O)[CH](Cc3cccc(O)c3)NC1=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)C1C(=O)NC(C(=O)N2CCCC(N2)C(=O)OCCC=CC=CCCCCC(=O)N1)Cc3cccc(c3)O
Canonical SMILES CACTVS 3.385 CC(C)[C@@H]1NC(=O)CCCC\C=C\C=C\CCOC(=O)[C@@H]2CCC[N@](N2)C(=O)[C@H](Cc3cccc(O)c3)NC1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H](N2)C(=O)OCC/C=C/C=C/CCCCC(=O)N1)Cc3cccc(c3)O

IUPAC InChI

InChI=1S/C30H42N4O6/c1-21(2)27-28(37)31-25(20-22-13-11-14-23(35)19-22)29(38)34-17-12-15-24(33-34)30(39)40-18-10-8-6-4-3-5-7-9-16-26(36)32-27/h3-4,6,8,11,13-14,19,21,24-25,27,33,35H,5,7,9-10,12,15-18,20H2,1-2H3,(H,31,37)(H,32,36)/b4-3+,8-6+/t24-,25-,27-/m0/s1

IUPAC InChI key

ZXIFDXMZMTULOX-WDJUPVIMSA-N

Has sub-components

 78D
78E

wwPDB Information

Atom count

82 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-12

Last modified at

2017-01-20

Status

Released

Obsoleted

Not Assigned