Chemical Components in the PDB

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JKT : Summary

Code

JKT

One-letter code

X

Molecule name

tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-[azanyl(oxidanyl)methyl]pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl]methyl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butyl ({1-[(3S,5S)-5-({(2S)-2-[(R)-amino(hydroxy)methyl]pyrrolidin-1-yl}carbonyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}methyl)carbamate
OpenEye OEToolkits 1.9.2 tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-[(R)-azanyl(oxidanyl)methyl]pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl]methyl]carbamate

Formula

C28 H41 N7 O5

Formal charge

0

Molecular weight

555.669 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC(C)(C)C)NCc1nnn(c1)C4CN(C(=O)CCCc2ccccc2)C(C(=O)N3C(C(O)N)CCC3)C4
SMILES CACTVS 3.385 CC(C)(C)OC(=O)NCc1cn(nn1)[CH]2C[CH](N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCC[CH]4[CH](N)O
SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)OC(=O)NCc1cn(nn1)C2CC(N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCCC4C(N)O
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)NCc1cn(nn1)[C@H]2C[C@H](N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCC[C@H]4[C@H](N)O
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)OC(=O)NCc1cn(nn1)[C@H]2C[C@H](N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCC[C@H]4[C@H](N)O

IUPAC InChI

InChI=1S/C28H41N7O5/c1-28(2,3)40-27(39)30-16-20-17-35(32-31-20)21-15-23(26(38)33-14-8-12-22(33)25(29)37)34(18-21)24(36)13-7-11-19-9-5-4-6-10-19/h4-6,9-10,17,21-23,25,37H,7-8,11-16,18,29H2,1-3H3,(H,30,39)/t21-,22-,23-,25+/m0/s1

IUPAC InChI key

MVZCEONBTBQGTK-KELBGUDLSA-N

Has sub-components

CLT , BOC
JKT

wwPDB Information

Atom count

81 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-01

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned