YOD

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

Created:	2021-03-17
Last modified:	2021-11-24

Find Related PDB Entry
1 entries where YOD is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	4
Bond Count	69
Aromatic Bond Count	6

2D diagram of YOD

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(1R,3S,5S,7S)-N-[(1r,4R)-4-aminocyclohexyl]-3-[(methylsulfanyl)methyl]-5-phenyladamantane-1-carboxamide
Systematic Name (OpenEye OEToolkits)	(1~{R},3~{S},5~{S},7~{S})-~{N}-(4-azanylcyclohexyl)-3-(methylsulfanylmethyl)-5-phenyl-adamantane-1-carboxamide
Formula	C₂₅ H₃₆ N₂ O S
Molecular Weight	412.631
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	DETLZYCOWYAPEH-ONOIFOFISA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.