Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

YOD : Summary

Code

YOD

One-letter code

X

Molecule name

(1R,3S,5S,7S)-N-[(1r,4R)-4-aminocyclohexyl]-3-[(methylsulfanyl)methyl]-5-phenyladamantane-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,3S,5S,7S)-N-[(1r,4R)-4-aminocyclohexyl]-3-[(methylsulfanyl)methyl]-5-phenyladamantane-1-carboxamide
OpenEye OEToolkits 2.0.7 (1~{R},3~{S},5~{S},7~{S})-~{N}-(4-azanylcyclohexyl)-3-(methylsulfanylmethyl)-5-phenyl-adamantane-1-carboxamide

Formula

C25 H36 N2 O S

Formal charge

0

Molecular weight

412.631 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CCC(N)CC1)C12CC3CC(CC(CSC)(C3)C1)(C2)c1ccccc1
SMILES CACTVS 3.385 CSC[C]12C[CH]3C[C](C1)(C[C](C3)(C2)c4ccccc4)C(=O)N[CH]5CC[CH](N)CC5
SMILES OpenEye OEToolkits 2.0.7 CSCC12CC3CC(C1)(CC(C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5
Canonical SMILES CACTVS 3.385 CSC[C@]12C[C@@H]3C[C@](C1)(C[C@@](C3)(C2)c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 CSC[C@@]12C[C@H]3C[C@@](C1)(C[C@](C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5

IUPAC InChI

InChI=1S/C25H36N2OS/c1-29-17-23-11-18-12-24(14-23,19-5-3-2-4-6-19)16-25(13-18,15-23)22(28)27-21-9-7-20(26)8-10-21/h2-6,18,20-21H,7-17,26H2,1H3,(H,27,28)/t18-,20-,21-,23-,24+,25-/m0/s1

IUPAC InChI key

DETLZYCOWYAPEH-ONOIFOFISA-N
YOD

wwPDB Information

Atom count

65 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-17

Last modified at

2021-11-19

Status

Released

Obsoleted

Not Assigned