Chemical Components in the PDB

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7HG : Summary

Code

7HG

One-letter code

X

Molecule name

3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-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,9R,10R,11S,12S,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-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,9R,10R,11S,12S,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone

Formula

C34 H50 N4 O8

Formal charge

0

Molecular weight

642.783 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(C)C(NC(C(C)C)C(NC(C(N1CCCC(N1)C(OCCC=CC=CC(C(C2OC)C)OC)=O)=O)Cc3cc(ccc3)O)=O)=O
SMILES CACTVS 3.385 CO[CH]1C=CC=CCCOC(=O)[CH]2CCC[N](N2)C(=O)[CH](Cc3cccc(O)c3)NC(=O)[CH](NC(=O)[CH](C)[CH](OC)[CH]1C)C(C)C
SMILES OpenEye OEToolkits 1.7.6 CC1C(C=CC=CCCOC(=O)C2CCCN(N2)C(=O)C(NC(=O)C(NC(=O)C(C1OC)C)C(C)C)Cc3cccc(c3)O)OC
Canonical SMILES CACTVS 3.385 CO[C@H]1/C=C/C=C/CCOC(=O)[C@@H]2CCC[N@](N2)C(=O)[C@H](Cc3cccc(O)c3)NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](OC)[C@H]1C)C(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1[C@H](/C=C/C=C/CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([C@@H]1OC)C)C(C)C)Cc3cccc(c3)O)OC

IUPAC InChI

InChI=1S/C34H50N4O8/c1-21(2)29-32(41)35-27(20-24-13-11-14-25(39)19-24)33(42)38-17-12-15-26(37-38)34(43)46-18-10-8-7-9-16-28(44-5)22(3)30(45-6)23(4)31(40)36-29/h7-9,11,13-14,16,19,21-23,26-30,37,39H,10,12,15,17-18,20H2,1-6H3,(H,35,41)(H,36,40)/b8-7+,16-9+/t22-,23+,26-,27-,28-,29-,30+/m0/s1

IUPAC InChI key

NEMOPOKMUVPNPN-JJMZVKDLSA-N

Has sub-components

 78F
7HG

wwPDB Information

Atom count

96 (46 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