Chemical Components in the PDB

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NT6 : Summary

Code

NT6

One-letter code

X

Molecule name

(3s,5s,7s)-N-(4,5-dichloropyridin-2-yl)adamantane-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3s,5s,7s)-N-(4,5-dichloropyridin-2-yl)adamantane-1-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[4,5-bis(chloranyl)pyridin-2-yl]adamantane-1-carboxamide

Formula

C16 H18 Cl2 N2 O

Formal charge

0

Molecular weight

325.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cc(Cl)c(Cl)cn1)C12CC3CC(CC(C3)C1)C2
SMILES CACTVS 3.385 Clc1cnc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1Cl
SMILES OpenEye OEToolkits 2.0.7 c1c(c(cnc1NC(=O)C23CC4CC(C2)CC(C4)C3)Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1cnc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(c(cnc1NC(=O)C23CC4CC(C2)CC(C4)C3)Cl)Cl

IUPAC InChI

InChI=1S/C16H18Cl2N2O/c17-12-4-14(19-8-13(12)18)20-15(21)16-5-9-1-10(6-16)3-11(2-9)7-16/h4,8-11H,1-3,5-7H2,(H,19,20,21)/t9-,10+,11-,16-

IUPAC InChI key

RBBBMHRIAFVEFR-XMEMTASGSA-N
NT6

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-08

Last modified at

2023-07-21

Status

Released

Obsoleted

Not Assigned