Chemical Components in the PDB

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750 : Summary

Code

750

One-letter code

X

Molecule name

5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)ACETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1S)-3-methyl-1-({(4S)-3-oxo-1-[(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl}carbamoyl)butyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide
OpenEye OEToolkits 1.5.0 N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethanoyl]azepan-4-yl]amino]pentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide

Formula

C40 H47 N5 O7

Formal charge

0

Molecular weight

709.83 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3CN(C(=O)Cc2cccc(c1ncccc1)c2)CCCC3NC(=O)C(NC(=O)c6oc5c(cc(OCCN4CCOCC4)cc5)c6)CC(C)C
SMILES CACTVS 3.341 CC(C)C[CH](NC(=O)c1oc2ccc(OCCN3CCOCC3)cc2c1)C(=O)N[CH]4CCCN(CC4=O)C(=O)Cc5cccc(c5)c6ccccn6
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(C(=O)NC1CCCN(CC1=O)C(=O)Cc2cccc(c2)c3ccccn3)NC(=O)c4cc5cc(ccc5o4)OCCN6CCOCC6
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](NC(=O)c1oc2ccc(OCCN3CCOCC3)cc2c1)C(=O)N[C@H]4CCCN(CC4=O)C(=O)Cc5cccc(c5)c6ccccn6
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H](C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc2cccc(c2)c3ccccn3)NC(=O)c4cc5cc(ccc5o4)OCCN6CCOCC6

IUPAC InChI

InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1

IUPAC InChI key

KRMYDWCAHQJBOD-HEVIKAOCSA-N
750

wwPDB Information

Atom count

99 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-01-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned