Chemical Components in the PDB

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NXR : Summary

Code

NXR

One-letter code

X

Molecule name

N-[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]pyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]pyridine-3-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{S})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-3-phenyl-propan-2-yl]pyridine-3-carboxamide

Formula

C32 H34 N4 O2 S

Formal charge

0

Molecular weight

538.703 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1)c1cccnc1
SMILES CACTVS 3.385 O=C(NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](Cc3ccccc3)NC(=O)c4cccnc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)c4cccnc4
Canonical SMILES CACTVS 3.385 O=C(NCCCc1cccnc1)[C@@H](Cc2ccccc2)SC[C@H](Cc3ccccc3)NC(=O)c4cccnc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)c4cccnc4

IUPAC InChI

InChI=1S/C32H34N4O2S/c37-31(28-16-9-18-34-23-28)36-29(20-25-10-3-1-4-11-25)24-39-30(21-26-12-5-2-6-13-26)32(38)35-19-8-15-27-14-7-17-33-22-27/h1-7,9-14,16-18,22-23,29-30H,8,15,19-21,24H2,(H,35,38)(H,36,37)/t29-,30+/m0/s1

IUPAC InChI key

CGXUDBVKADUBKA-XZWHSSHBSA-N
NXR

wwPDB Information

Atom count

73 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-13

Last modified at

2022-07-22

Status

Released

Obsoleted

Not Assigned