Chemical Components in the PDB

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TZ8 : Summary

Code

TZ8

One-letter code

X

Molecule name

(2~{R})-2-azanyl-5-[[(2~{R})-3-(hexylcarbamothioylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-2-azanyl-5-[[(2~{R})-3-(hexylcarbamothioylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Formula

C17 H30 N4 O6 S2

Formal charge

0

Molecular weight

450.573 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCNC(=S)SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCNC(=S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 CCCCCCNC(=S)SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCNC(=S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N

IUPAC InChI

InChI=1S/C17H30N4O6S2/c1-2-3-4-5-8-19-17(28)29-10-12(15(25)20-9-14(23)24)21-13(22)7-6-11(18)16(26)27/h11-12H,2-10,18H2,1H3,(H,19,28)(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t11-,12+/m1/s1

IUPAC InChI key

XOLGYJMCQDFBBU-NEPJUHHUSA-N
TZ8

wwPDB Information

Atom count

59 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-14

Last modified at

2022-02-25

Status

Released

Obsoleted

Not Assigned