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

EY1

Summary

Name:	2-[(4H-1,2,4-triazol-3-yl)sulfanyl]-N-{4-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]phenyl}acetamide
Formula:	C20 H24 N4 O S
Formal charge:	0
Formula weight:	368.496 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(4H-1,2,4-triazol-3-yl)sulfanyl]-N-{4-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]phenyl}acetamide
OpenEye OEToolkits	2.0.6	~{N}-[4-(1-adamantyl)phenyl]-2-(4~{H}-1,2,4-triazol-3-ylsulfanyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(ccc1C24CC3CC(CC(C2)C3)C4)NC(=O)CSc5nncn5
InChI	InChI	1.03	InChI=1S/C20H24N4OS/c25-18(11-26-19-21-12-22-24-19)23-17-3-1-16(2-4-17)20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,12-15H,5-11H2,(H,23,25)(H,21,22,24)/t13-,14+,15-,20-
InChIKey	InChI	1.03	UUKXOVBCMOZQNC-PVGDPBLGSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(CSc1[nH]cnn1)Nc2ccc(cc2)C34CC5CC(CC(C5)C3)C4
SMILES	CACTVS	3.385	O=C(CSc1[nH]cnn1)Nc2ccc(cc2)C34CC5CC(CC(C5)C3)C4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1C23CC4CC(C2)CC(C4)C3)NC(=O)CSc5[nH]cnn5
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C23CC4CC(C2)CC(C4)C3)NC(=O)CSc5[nH]cnn5

218500

PDB entries from 2024-04-17

PDB statistics

PDBj update info

Contact PDBj

numon