Chemical Components in the PDB

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SN9 : Summary

Code

SN9

One-letter code

X

Molecule name

8-METHOXY-1-METHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO)PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM

Synonyms

SN8224

Systematic names

ProgramVersionName
ACDLabs 10.04 cis-4-[(8-methoxy-1-methyl-1,2-dihydroquinolin-4-yl)amino]-N-{trans-4-[(1-methylpiperidin-4-yl)amino]cyclohexyl}cyclohexanecarboxamide
OpenEye OEToolkits 1.5.0 4-[(8-methoxy-1-methyl-2H-quinolin-4-yl)amino]-N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]cyclohexane-1-carboxamide

Formula

C30 H47 N5 O2

Formal charge

0

Molecular weight

509.726 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC2CCC(NC1CCN(C)CC1)CC2)C5CCC(NC=4c3cccc(OC)c3N(C)CC=4)CC5
SMILES CACTVS 3.341 COc1cccc2C(=CCN(C)c12)N[CH]3CC[CH](CC3)C(=O)N[CH]4CC[CH](CC4)NC5CCN(C)CC5
SMILES OpenEye OEToolkits 1.5.0 CN1CCC(CC1)NC2CCC(CC2)NC(=O)C3CCC(CC3)NC4=CCN(c5c4cccc5OC)C
Canonical SMILES CACTVS 3.341 COc1cccc2C(=CCN(C)c12)N[C@@H]3CC[C@@H](CC3)C(=O)N[C@@H]4CC[C@H](CC4)NC5CCN(C)CC5
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1CCC(CC1)NC2CCC(CC2)NC(=O)C3CCC(CC3)NC4=CCN(c5c4cccc5OC)C

IUPAC InChI

InChI=1S/C30H47N5O2/c1-34-18-15-25(16-19-34)31-22-11-13-24(14-12-22)33-30(36)21-7-9-23(10-8-21)32-27-17-20-35(2)29-26(27)5-4-6-28(29)37-3/h4-6,17,21-25,31-32H,7-16,18-20H2,1-3H3,(H,33,36)/t21-,22-,23+,24?

IUPAC InChI key

LXOIZJXCTNTVJO-XQINFXQGSA-N
SN9

wwPDB Information

Atom count

84 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2005-05-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned