Chemical Components in the PDB

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7C7 : Summary

Code

7C7

One-letter code

X

Molecule name

N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide
OpenEye OEToolkits 1.7.6 (2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide

Formula

C32 H40 N4 O5

Formal charge

0

Molecular weight

560.684 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(NC(C(=O)NC(C(=O)NCc1c2c(ccc1)cccc2)COC)CC(N(CC)CC)=O)(=O)CCc3ccccc3
SMILES CACTVS 3.385 CCN(CC)C(=O)C[CH](NC(=O)CCc1ccccc1)C(=O)N[CH](COC)C(=O)NCc2cccc3ccccc23
SMILES OpenEye OEToolkits 1.7.6 CCN(CC)C(=O)CC(C(=O)NC(COC)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3
Canonical SMILES CACTVS 3.385 CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NCc2cccc3ccccc23
Canonical SMILES OpenEye OEToolkits 1.7.6 CCN(CC)C(=O)C[C@@H](C(=O)N[C@@H](COC)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3

IUPAC InChI

InChI=1S/C32H40N4O5/c1-4-36(5-2)30(38)20-27(34-29(37)19-18-23-12-7-6-8-13-23)32(40)35-28(22-41-3)31(39)33-21-25-16-11-15-24-14-9-10-17-26(24)25/h6-17,27-28H,4-5,18-22H2,1-3H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1

IUPAC InChI key

VBXXQNRGFBZKES-NSOVKSMOSA-N

Has sub-components

 7CC , 7C9
7C7

wwPDB Information

Atom count

81 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-03

Last modified at

2017-01-06

Status

Released

Obsoleted

Not Assigned