Chemical Components in the PDB

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5ZF : Summary

Code

5ZF

One-letter code

X

Molecule name

N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-([1,1'-biphenyl]-4-yl)-2-chloro-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]acetamide
OpenEye OEToolkits 2.0.7 (2~{R})-2-[2-chloranylethanoyl-(4-phenylphenyl)amino]-~{N}-[(1~{S})-1-phenylethyl]-2-pyridin-3-yl-ethanamide

Formula

C29 H26 Cl N3 O2

Formal charge

0

Molecular weight

483.989 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(NC(=O)C(N(C(=O)CCl)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
SMILES CACTVS 3.385 C[CH](NC(=O)[CH](N(C(=O)CCl)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)CCl
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)[C@H](N(C(=O)CCl)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)CCl

IUPAC InChI

InChI=1S/C29H26ClN3O2/c1-21(22-9-4-2-5-10-22)32-29(35)28(25-13-8-18-31-20-25)33(27(34)19-30)26-16-14-24(15-17-26)23-11-6-3-7-12-23/h2-18,20-21,28H,19H2,1H3,(H,32,35)/t21-,28+/m0/s1

IUPAC InChI key

XQECDPKLDAEYEC-RBTNQOKQSA-N
5ZF

wwPDB Information

Atom count

61 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-29

Last modified at

2021-09-03

Status

Released

Obsoleted

Not Assigned