Chemical Components in the PDB

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KJ7 : Summary

Code

KJ7

One-letter code

X

Molecule name

(5S)-5-benzyl-4,5-dihydro-1H-imidazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S)-5-benzyl-4,5-dihydro-1H-imidazol-2-amine
OpenEye OEToolkits 2.0.6 (5~{S})-5-(phenylmethyl)-4,5-dihydro-1~{H}-imidazol-2-amine

Formula

C10 H13 N3

Formal charge

0

Molecular weight

175.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=1(N)NC(CN=1)Cc2ccccc2
SMILES CACTVS 3.385 NC1=NC[CH](Cc2ccccc2)N1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CC2CN=C(N2)N
Canonical SMILES CACTVS 3.385 NC1=NC[C@H](Cc2ccccc2)N1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C[C@H]2CN=C(N2)N

IUPAC InChI

InChI=1S/C10H13N3/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H3,11,12,13)/t9-/m0/s1

IUPAC InChI key

OZKGTJHTWRZQLA-VIFPVBQESA-N
KJ7

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-11

Last modified at

2019-07-26

Status

Released

Obsoleted

Not Assigned