Chemical Components in the PDB

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00S : Summary

Code

00S

One-letter code

X

Molecule name

4-(aminomethyl)benzenecarboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(aminomethyl)benzenecarboximidamide
OpenEye OEToolkits 1.7.0 4-(aminomethyl)benzenecarboximidamide

Formula

C8 H11 N3

Formal charge

0

Molecular weight

149.193 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [N@H]=C(c1ccc(cc1)CN)N
SMILES CACTVS 3.370 NCc1ccc(cc1)C(N)=N
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1CN)C(=N)N
Canonical SMILES CACTVS 3.370 NCc1ccc(cc1)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C(/c1ccc(cc1)CN)\N

IUPAC InChI

InChI=1S/C8H11N3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H3,10,11)

IUPAC InChI key

CHOGNBXWAZDZBM-UHFFFAOYSA-N

Is part of

S29 , S28 , TFN , S49 , 12U , 1TS , PSM , S00 , 10U , 13U , S54 , 26U , 27U , 31U , 33U , 32U , 49U , BJA , PMJ , 24U , TIF , 50U , 11U , 29U , 45U , 46U
00S

wwPDB Information

Atom count

22 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-12

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned