Chemical Components in the PDB

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5LG : Summary

Code

5LG

One-letter code

X

Molecule name

(phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate

Formula

C26 H37 N7 O6

Formal charge

0

Molecular weight

543.615 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH]1NC(=O)[CH](Cc2cn(CCNC(=O)CC[CH](CO)NC1=O)nn2)NC(=O)OCc3ccccc3
SMILES OpenEye OEToolkits 2.0.4 CC(C)CC1C(=O)NC(CCC(=O)NCCn2cc(nn2)CC(C(=O)N1)NC(=O)OCc3ccccc3)CO
Canonical SMILES CACTVS 3.385 CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(CCNC(=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)NCCn2cc(nn2)C[C@@H](C(=O)N1)NC(=O)OCc3ccccc3)CO

IUPAC InChI

InChI=1S/C26H37N7O6/c1-17(2)12-21-24(36)28-19(15-34)8-9-23(35)27-10-11-33-14-20(31-32-33)13-22(25(37)29-21)30-26(38)39-16-18-6-4-3-5-7-18/h3-7,14,17,19,21-22,34H,8-13,15-16H2,1-2H3,(H,27,35)(H,28,36)(H,29,37)(H,30,38)/t19-,21-,22-/m0/s1

IUPAC InChI key

SZXOIWBJCNDQNX-BVSLBCMMSA-N

Has sub-components

 5LB
5LG

wwPDB Information

Atom count

76 (39 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