Chemical Components in the PDB

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NJ0 : Summary

Code

NJ0

One-letter code

X

Molecule name

(2R)-3-phenyl-2-({(2S)-3-phenyl-2-[2-(pyridin-3-yl)acetamido]propyl}sulfanyl)-N-[(pyridin-3-yl)methyl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[2-(pyridin-3-yl)acetamido]propyl}sulfanyl)-N-[(pyridin-3-yl)methyl]propanamide
OpenEye OEToolkits 2.0.7 (2~{R})-3-phenyl-2-[(2~{S})-3-phenyl-2-(2-pyridin-3-ylethanoylamino)propyl]sulfanyl-~{N}-(pyridin-3-ylmethyl)propanamide

Formula

C31 H32 N4 O2 S

Formal charge

0

Molecular weight

524.676 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Cc1cccnc1)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCc1cccnc1
SMILES CACTVS 3.385 O=C(Cc1cccnc1)N[CH](CS[CH](Cc2ccccc2)C(=O)NCc3cccnc3)Cc4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCc3cccnc3)NC(=O)Cc4cccnc4
Canonical SMILES CACTVS 3.385 O=C(Cc1cccnc1)N[C@H](CS[C@H](Cc2ccccc2)C(=O)NCc3cccnc3)Cc4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCc3cccnc3)NC(=O)Cc4cccnc4

IUPAC InChI

InChI=1S/C31H32N4O2S/c36-30(19-26-13-7-15-32-20-26)35-28(17-24-9-3-1-4-10-24)23-38-29(18-25-11-5-2-6-12-25)31(37)34-22-27-14-8-16-33-21-27/h1-16,20-21,28-29H,17-19,22-23H2,(H,34,37)(H,35,36)/t28-,29+/m0/s1

IUPAC InChI key

VWKVVAQTDPSAGA-URLMMPGGSA-N
NJ0

wwPDB Information

Atom count

70 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-04

Last modified at

2022-07-22

Status

Released

Obsoleted

Not Assigned