Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

7J1 : Summary

Code

7J1

One-letter code

X

Molecule name

(2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name)

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name)
OpenEye OEToolkits 2.0.6 (2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-4-oxidanylidene-2-(3-phenylpropanoylamino)-4-pyrrol-1-yl-butanamide

Formula

C32 H34 N4 O5

Formal charge

0

Molecular weight

554.636 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CCc1ccccc1)(=O)NC(C(=O)NC(C(NCc2c3c(ccc2)cccc3)=O)COC)CC(n4cccc4)=O
SMILES CACTVS 3.385 COC[CH](NC(=O)[CH](CC(=O)n1cccc1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34
SMILES OpenEye OEToolkits 2.0.6 COCC(C(=O)NCc1cccc2c1cccc2)NC(=O)C(CC(=O)n3cccc3)NC(=O)CCc4ccccc4
Canonical SMILES CACTVS 3.385 COC[C@H](NC(=O)[C@H](CC(=O)n1cccc1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.6 COC[C@@H](C(=O)NCc1cccc2c1cccc2)NC(=O)[C@H](CC(=O)n3cccc3)NC(=O)CCc4ccccc4

IUPAC InChI

InChI=1S/C32H34N4O5/c1-41-22-28(31(39)33-21-25-14-9-13-24-12-5-6-15-26(24)25)35-32(40)27(20-30(38)36-18-7-8-19-36)34-29(37)17-16-23-10-3-2-4-11-23/h2-15,18-19,27-28H,16-17,20-22H2,1H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1

IUPAC InChI key

MQUOXGJRURBMAU-NSOVKSMOSA-N

Has sub-components

 7C9 , 7CD
7J1

wwPDB Information

Atom count

75 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-31

Last modified at

2017-01-06

Status

Released

Obsoleted

Not Assigned