Chemical Components in the PDB

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78X : Summary

Code

78X

One-letter code

X

Molecule name

11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,5S,11S,14S,17R,18R,21E)-11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone
OpenEye OEToolkits 2.0.6 (2~{R},5~{S},11~{S},14~{S},17~{R},18~{R},21~{E})-11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-propan-2-yl-3-oxa-9,12,15,28-tetrazatricyclo[21.3.1.1^{5,9}]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone

Formula

C36 H48 N4 O7

Formal charge

0

Molecular weight

648.789 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N14NC(CCC1)C(OC(c2cccc(c2)C=CCCC(C(C(=O)NC(C(NC(Cc3cccc(c3)O)C4=O)=O)C(C)C)C)OC)C)=O
SMILES CACTVS 3.385 CO[CH]1CCC=Cc2cccc(c2)[CH](C)OC(=O)[CH]3CCC[N](N3)C(=O)[CH](Cc4cccc(O)c4)NC(=O)[CH](NC(=O)[CH]1C)C(C)C
SMILES OpenEye OEToolkits 1.7.6 CC1c2cccc(c2)C=CCCC(C(C(=O)NC(C(=O)NC(C(=O)N3CCCC(N3)C(=O)O1)Cc4cccc(c4)O)C(C)C)C)OC
Canonical SMILES CACTVS 3.385 CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]3CCC[N@](N3)C(=O)[C@H](Cc4cccc(O)c4)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1c2cccc(c2)/C=C/CC[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H](N3)C(=O)O1)Cc4cccc(c4)O)C(C)C)C)OC

IUPAC InChI

InChI=1S/C36H48N4O7/c1-22(2)32-34(43)37-30(21-26-13-9-15-28(41)20-26)35(44)40-18-10-16-29(39-40)36(45)47-24(4)27-14-8-12-25(19-27)11-6-7-17-31(46-5)23(3)33(42)38-32/h6,8-9,11-15,19-20,22-24,29-32,39,41H,7,10,16-18,21H2,1-5H3,(H,37,43)(H,38,42)/b11-6+/t23-,24-,29+,30+,31-,32+/m1/s1

IUPAC InChI key

SDVRVWXKFPHKSR-IBVKFTFISA-N
78X

wwPDB Information

Atom count

95 (47 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