English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

Y2R

Summary

Name:	N-{(1R)-1-[(3P,5P)-3-[5-(aminomethyl)thiophen-2-yl]-5-(thiophen-2-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
Formula:	C29 H33 N3 O2 S2
Formal charge:	0
Formula weight:	519.721 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{(1R)-1-[(3P,5P)-3-[5-(aminomethyl)thiophen-2-yl]-5-(thiophen-2-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
OpenEye OEToolkits	2.0.7	~{N}-[(1~{R})-1-[3-[5-(aminomethyl)thiophen-2-yl]-5-thiophen-2-yl-phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NCc1ccc(s1)c1cc(cc(c1)c1cccs1)C(C)NC(=O)c1cc(OCCN(C)C)ccc1C
InChI	InChI	1.06	InChI=1S/C29H33N3O2S2/c1-19-7-8-24(34-12-11-32(3)4)17-26(19)29(33)31-20(2)21-14-22(27-6-5-13-35-27)16-23(15-21)28-10-9-25(18-30)36-28/h5-10,13-17,20H,11-12,18,30H2,1-4H3,(H,31,33)
InChIKey	InChI	1.06	LNRHXFDDRMUVPS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3sc(CN)cc3)c4sccc4
SMILES	CACTVS	3.385	C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3sc(CN)cc3)c4sccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3ccc(s3)CN)c4cccs4)OCCN(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3ccc(s3)CN)c4cccs4)OCCN(C)C

220472

PDB entries from 2024-05-29

PDB statistics

PDBj update info

Contact PDBj

numon