Chemical Components in the PDB

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SN8 : Summary

Code

SN8

One-letter code

X

Molecule name

1,6-DIMETHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO)PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 trans-4-[(1,6-dimethyl-1,2-dihydroquinolin-4-yl)amino]-N-{cis-4-[(1-methylpiperidin-4-yl)amino]cyclohexyl}cyclohexanecarboxamide
OpenEye OEToolkits 1.5.0 4-[(1,6-dimethyl-2H-quinolin-4-yl)amino]-N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]cyclohexane-1-carboxamide

Formula

C30 H47 N5 O

Formal charge

0

Molecular weight

493.727 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC2CCC(NC1CCN(C)CC1)CC2)C5CCC(NC=4c3cc(ccc3N(C)CC=4)C)CC5
SMILES CACTVS 3.341 CN1CCC(CC1)N[CH]2CC[CH](CC2)NC(=O)[CH]3CC[CH](CC3)NC4=CCN(C)c5ccc(C)cc45
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2c(c1)C(=CCN2C)NC3CCC(CC3)C(=O)NC4CCC(CC4)NC5CCN(CC5)C
Canonical SMILES CACTVS 3.341 CN1CCC(CC1)N[C@@H]2CC[C@@H](CC2)NC(=O)[C@@H]3CC[C@H](CC3)NC4=CCN(C)c5ccc(C)cc45
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2c(c1)C(=CCN2C)NC3CCC(CC3)C(=O)NC4CCC(CC4)NC5CCN(CC5)C

IUPAC InChI

InChI=1S/C30H47N5O/c1-21-4-13-29-27(20-21)28(16-19-35(29)3)32-24-7-5-22(6-8-24)30(36)33-25-11-9-23(10-12-25)31-26-14-17-34(2)18-15-26/h4,13,16,20,22-26,31-32H,5-12,14-15,17-19H2,1-3H3,(H,33,36)/t22?,23-,24?,25+

IUPAC InChI key

VJDMGOLLSXKCPI-DHBIPOTOSA-N
SN8

wwPDB Information

Atom count

83 (36 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

2021-03-01

Status

Released

Obsoleted

Not Assigned