Chemical Components in the PDB

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5D8 : Summary

Code

5D8

One-letter code

X

Molecule name

ethyl 2-(2-{2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazole-4-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl 2-(2-{2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazole-4-carboxylate
OpenEye OEToolkits 1.9.2 ethyl 2-[2-[2-[(1S)-1-azanyl-4-carbamimidamido-butyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate

Formula

C18 H23 N7 O3 S2

Formal charge

0

Molecular weight

449.55 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(nc(C(CCCN/C(N)=N)N)s1)c3oc(c(c2nc(cs2)C(=O)OCC)n3)C
SMILES CACTVS 3.385 CCOC(=O)c1csc(n1)c2nc(oc2C)c3csc(n3)[CH](N)CCCNC(N)=N
SMILES OpenEye OEToolkits 1.9.2 CCOC(=O)c1csc(n1)c2c(oc(n2)c3csc(n3)C(CCCNC(=N)N)N)C
Canonical SMILES CACTVS 3.385 CCOC(=O)c1csc(n1)c2nc(oc2C)c3csc(n3)[C@@H](N)CCCNC(N)=N
Canonical SMILES OpenEye OEToolkits 1.9.2 [H]/N=C(\N)/NCCC[C@@H](c1nc(cs1)c2nc(c(o2)C)c3nc(cs3)C(=O)OCC)N

IUPAC InChI

InChI=1S/C18H23N7O3S2/c1-3-27-17(26)12-8-30-16(24-12)13-9(2)28-14(25-13)11-7-29-15(23-11)10(19)5-4-6-22-18(20)21/h7-8,10H,3-6,19H2,1-2H3,(H4,20,21,22)/t10-/m0/s1

IUPAC InChI key

LDXVRBOROSJVJC-JTQLQIEISA-N
5D8

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-08

Last modified at

2015-09-18

Status

Released

Obsoleted

Not Assigned