Chemical Components in the PDB

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6SI : Summary

Code

6SI

One-letter code

X

Molecule name

(3~{S})-~{N}-[5-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethanoyl]-6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1-(iminomethyl)pyrrolidine-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 azanyl-[[2-[2-[[(3~{S})-1-(iminomethyl)pyrrolidin-3-yl]carbonylamino]-6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxidanylidene-ethyl]amino]azanium

Formula

C14 H23 N8 O2 S

Formal charge

1

Molecular weight

367.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[NH2+]NCC(=O)N1CCc2nc(NC(=O)[CH]3CCN(C3)C=N)sc2C1
SMILES OpenEye OEToolkits 2.0.7 C1CN(Cc2c1nc(s2)NC(=O)C3CCN(C3)C=N)C(=O)CN[NH2+]N
Canonical SMILES CACTVS 3.385 N[NH2+]NCC(=O)N1CCc2nc(NC(=O)[C@H]3CCN(C3)C=N)sc2C1
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C/N1CC[C@@H](C1)C(=O)Nc2nc3c(s2)CN(CC3)C(=O)CN[NH2+]N

IUPAC InChI

InChI=1S/C14H22N8O2S/c15-8-21-3-1-9(6-21)13(24)19-14-18-10-2-4-22(7-11(10)25-14)12(23)5-17-20-16/h8-9,15,17,20H,1-7,16H2,(H,18,19,24)/p+1/b15-8+/t9-/m0/s1

IUPAC InChI key

SIHVOGFUBUCGRF-HVIDBACLSA-O
6SI

wwPDB Information

Atom count

48 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-02

Last modified at

2022-08-05

Status

Released

Obsoleted

Not Assigned