Chemical Components in the PDB

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D5I : Summary

Code

D5I

One-letter code

X

Molecule name

N'-(1-adamantylcarbonyl)pyridine-4-carbohydrazide

Systematic names

ProgramVersionName
ACDLabs 12.01 N'-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl]pyridine-4-carbohydrazide
OpenEye OEToolkits 1.7.6 N'-(1-adamantylcarbonyl)pyridine-4-carbohydrazide

Formula

C17 H21 N3 O2

Formal charge

0

Molecular weight

299.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NNC(=O)C13CC2CC(C1)CC(C2)C3)c4ccncc4
SMILES CACTVS 3.385 O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c4ccncc4
SMILES OpenEye OEToolkits 1.7.6 c1cnccc1C(=O)NNC(=O)C23CC4CC(C2)CC(C4)C3
Canonical SMILES CACTVS 3.385 O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c4ccncc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cnccc1C(=O)NNC(=O)C23CC4CC(C2)CC(C4)C3

IUPAC InChI

InChI=1S/C17H21N3O2/c21-15(14-1-3-18-4-2-14)19-20-16(22)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,19,21)(H,20,22)/t11-,12+,13-,17-

IUPAC InChI key

VXKCGGYPMLXZKG-FBBPANFNSA-N
D5I

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-17

Last modified at

2013-11-29

Status

Released

Obsoleted

Not Assigned