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

YIX

Summary

Name:	1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea
Synonyms:	CE-159167
Formula:	C19 H23 N5 O S
Formal charge:	0
Formula weight:	369.484 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea
OpenEye OEToolkits	1.7.2	1-ethyl-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCC)NCc3ccccc3Sc1cn2c(nnc2cc1)C(C)C
SMILES_CANONICAL	CACTVS	3.370	CCNC(=O)NCc1ccccc1Sc2ccc3nnc(C(C)C)n3c2
SMILES	CACTVS	3.370	CCNC(=O)NCc1ccccc1Sc2ccc3nnc(C(C)C)n3c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CCNC(=O)NCc1ccccc1Sc2ccc3nnc(n3c2)C(C)C
SMILES	OpenEye OEToolkits	1.7.2	CCNC(=O)NCc1ccccc1Sc2ccc3nnc(n3c2)C(C)C
InChI	InChI	1.03	InChI=1S/C19H23N5OS/c1-4-20-19(25)21-11-14-7-5-6-8-16(14)26-15-9-10-17-22-23-18(13(2)3)24(17)12-15/h5-10,12-13H,4,11H2,1-3H3,(H2,20,21,25)
InChIKey	InChI	1.03	PHHKWHBPRKFKKF-UHFFFAOYSA-N

222624

PDB entries from 2024-07-17

PDB statistics

PDBj update info

Contact PDBj

numon