Chemical Components in the PDB

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5LH : Summary

Code

5LH

One-letter code

X

Molecule name

(phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate

Formula

C27 H39 N7 O6

Formal charge

0

Molecular weight

557.642 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH]1NC(=O)[CH](Cc2cn(CCCNC(=O)CC[CH](CO)NC1=O)nn2)NC(=O)OCc3ccccc3
SMILES OpenEye OEToolkits 2.0.4 CC(C)CC1C(=O)NC(CCC(=O)NCCCn2cc(nn2)CC(C(=O)N1)NC(=O)OCc3ccccc3)CO
Canonical SMILES CACTVS 3.385 CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(CCCNC(=O)CC[C@@H](CO)NC1=O)nn2)NC(=O)OCc3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)C[C@H]1C(=O)N[C@@H](CCC(=O)NCCCn2cc(nn2)C[C@@H](C(=O)N1)NC(=O)OCc3ccccc3)CO

IUPAC InChI

InChI=1S/C27H39N7O6/c1-18(2)13-22-25(37)29-20(16-35)9-10-24(36)28-11-6-12-34-15-21(32-33-34)14-23(26(38)30-22)31-27(39)40-17-19-7-4-3-5-8-19/h3-5,7-8,15,18,20,22-23,35H,6,9-14,16-17H2,1-2H3,(H,28,36)(H,29,37)(H,30,38)(H,31,39)/t20-,22-,23-/m0/s1

IUPAC InChI key

SAMHMGNFOZHCAI-PMVMPFDFSA-N

Has sub-components

 5LE
5LH

wwPDB Information

Atom count

79 (40 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide-like

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-20

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned