Chemical Components in the PDB

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DEJ : Summary

Code

DEJ

One-letter code

X

Molecule name

tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
OpenEye OEToolkits 2.0.6 ~{tert}-butyl ~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-[(2~{R})-3-oxidanylidene-2-(propan-2-ylamino)-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-propan-2-yl]carbamate

Formula

C28 H39 N5 O3 S

Formal charge

0

Molecular weight

525.706 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(NC(CSCC(Cc1cnc2c1cccc2)NC(OC(C)(C)C)=O)C(=O)NCc3cccnc3)C
SMILES CACTVS 3.385 CC(C)N[CH](CSC[CH](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3
SMILES OpenEye OEToolkits 2.0.6 CC(C)NC(CSCC(Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3
Canonical SMILES CACTVS 3.385 CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3

IUPAC InChI

InChI=1S/C28H39N5O3S/c1-19(2)32-25(26(34)31-15-20-9-8-12-29-14-20)18-37-17-22(33-27(35)36-28(3,4)5)13-21-16-30-24-11-7-6-10-23(21)24/h6-12,14,16,19,22,25,30,32H,13,15,17-18H2,1-5H3,(H,31,34)(H,33,35)/t22-,25-/m0/s1

IUPAC InChI key

DBOABZUTUVHXIF-DHLKQENFSA-N
DEJ

wwPDB Information

Atom count

76 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-25

Last modified at

2017-12-08

Status

Released

Obsoleted

Not Assigned