Chemical Components in the PDB

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ZQW : Summary

Code

ZQW

One-letter code

X

Molecule name

N~2~-(naphthalene-1-carbonyl)-N-(2-phenoxyphenyl)-L-alpha-glutamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-(naphthalene-1-carbonyl)-N-(2-phenoxyphenyl)-L-alpha-glutamine
OpenEye OEToolkits 2.0.7 (4~{S})-4-(naphthalen-1-ylcarbonylamino)-5-oxidanylidene-5-[(2-phenoxyphenyl)amino]pentanoic acid

Formula

C28 H24 N2 O5

Formal charge

0

Molecular weight

468.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCC(NC(=O)c1cccc2ccccc21)C(=O)Nc1ccccc1Oc1ccccc1
SMILES CACTVS 3.385 OC(=O)CC[CH](NC(=O)c1cccc2ccccc12)C(=O)Nc3ccccc3Oc4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Oc2ccccc2NC(=O)C(CCC(=O)O)NC(=O)c3cccc4c3cccc4
Canonical SMILES CACTVS 3.385 OC(=O)CC[C@H](NC(=O)c1cccc2ccccc12)C(=O)Nc3ccccc3Oc4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Oc2ccccc2NC(=O)[C@H](CCC(=O)O)NC(=O)c3cccc4c3cccc4

IUPAC InChI

InChI=1S/C28H24N2O5/c31-26(32)18-17-24(30-27(33)22-14-8-10-19-9-4-5-13-21(19)22)28(34)29-23-15-6-7-16-25(23)35-20-11-2-1-3-12-20/h1-16,24H,17-18H2,(H,29,34)(H,30,33)(H,31,32)/t24-/m0/s1

IUPAC InChI key

IIQXEGLQYMXTEV-DEOSSOPVSA-N
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wwPDB Information

Atom count

59 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-22

Last modified at

2023-07-21

Status

Released

Obsoleted

Not Assigned