Chemical Components in the PDB

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5LJ : Summary

Code

5LJ

One-letter code

X

Molecule name

(phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate

Formula

C33 H49 N7 O6

Formal charge

0

Molecular weight

639.785 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1CCC(=O)NCCCCCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=O)N[CH](CC4CCCCC4)C(=O)N1)nn2
SMILES OpenEye OEToolkits 2.0.4 c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCCCCCNC(=O)CCC(NC(=O)C(NC2=O)CC4CCCCC4)CO
Canonical SMILES CACTVS 3.385 OC[C@@H]1CCC(=O)NCCCCCCn2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccc(cc1)COC(=O)N[C@H]2Cc3cn(nn3)CCCCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC2=O)CC4CCCCC4)CO

IUPAC InChI

InChI=1S/C33H49N7O6/c41-22-26-15-16-30(42)34-17-9-1-2-10-18-40-21-27(38-39-40)20-29(37-33(45)46-23-25-13-7-4-8-14-25)32(44)36-28(31(43)35-26)19-24-11-5-3-6-12-24/h4,7-8,13-14,21,24,26,28-29,41H,1-3,5-6,9-12,15-20,22-23H2,(H,34,42)(H,35,43)(H,36,44)(H,37,45)/t26-,28-,29-/m0/s1

IUPAC InChI key

ITOVOSDUKDWVAY-ZXRKZBAXSA-N

Has sub-components

 5LF
5LJ

wwPDB Information

Atom count

95 (46 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide-like

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-19

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned