Chemical Components in the PDB

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7S1 : Summary

Code

7S1

One-letter code

X

Molecule name

N-cyano-N'-[(1R)-1-phenylethyl]-N''-quinolin-5-ylguanidine

Synonyms

antagonist A804598

Systematic names

ProgramVersionName
ACDLabs 12.01 N-cyano-N'-[(1R)-1-phenylethyl]-N''-quinolin-5-ylguanidine
OpenEye OEToolkits 2.0.6 1-cyano-3-[(1~{R})-1-phenylethyl]-2-quinolin-5-yl-guanidine

Formula

C19 H17 N5

Formal charge

0

Molecular weight

315.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(\NC#N)(NC(C)c1ccccc1)=N\c3c2cccnc2ccc3
SMILES CACTVS 3.385 C[CH](NC(NC#N)=Nc1cccc2ncccc12)c3ccccc3
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccccc1)NC(=Nc2cccc3c2cccn3)NC#N
Canonical SMILES CACTVS 3.385 C[C@@H](NC(NC#N)=Nc1cccc2ncccc12)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](c1ccccc1)N/C(=N/c2cccc3c2cccn3)/NC#N

IUPAC InChI

InChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m1/s1

IUPAC InChI key

PQYCRDPLPKGSME-CQSZACIVSA-N
7S1

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-02

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned