Chemical Components in the PDB

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NZW : Summary

Code

NZW

One-letter code

X

Molecule name

~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide

Formula

C26 H28 N4 O4

Formal charge

0

Molecular weight

460.525 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)[CH](C)NC(=O)[CH]2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccc(cc1)OC)NC(=O)C2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1ccc(cc1)OC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3

IUPAC InChI

InChI=1S/C26H28N4O4/c1-17(18-9-12-20(34-2)13-10-18)28-26(33)23-8-5-15-30(23)24(31)16-27-25(32)22-14-11-19-6-3-4-7-21(19)29-22/h3-4,6-7,9-14,17,23H,5,8,15-16H2,1-2H3,(H,27,32)(H,28,33)/t17-,23-/m0/s1

IUPAC InChI key

IDGCNZPXOHCQRJ-SBUREZEXSA-N
NZW

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-13

Last modified at

2021-01-22

Status

Released

Obsoleted

Not Assigned