Chemical Components in the PDB

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DJ1 : Summary

Code

DJ1

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C30 H41 N5 O3 S

Formal charge

0

Molecular weight

551.743 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C4(NC(C(=O)NCc1cccnc1)CSCC(Cc2cnc3c2cccc3)NC(=O)OC(C)(C)C)CCCC4
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](CSC[CH](NC1CCCC1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSCC(C(=O)NCc3cccnc3)NC4CCCC4
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[C@H](CSC[C@H](NC1CCCC1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CSC[C@@H](C(=O)NCc3cccnc3)NC4CCCC4

IUPAC InChI

InChI=1S/C30H41N5O3S/c1-30(2,3)38-29(37)35-24(15-22-18-32-26-13-7-6-12-25(22)26)19-39-20-27(34-23-10-4-5-11-23)28(36)33-17-21-9-8-14-31-16-21/h6-9,12-14,16,18,23-24,27,32,34H,4-5,10-11,15,17,19-20H2,1-3H3,(H,33,36)(H,35,37)/t24-,27-/m0/s1

IUPAC InChI key

AQDOXNFDADPPBW-IGKIAQTJSA-N
DJ1

wwPDB Information

Atom count

80 (39 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