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

2B7

Summary

Name:	1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea
Formula:	C20 H23 N5 O2 S
Formal charge:	0
Formula weight:	397.494 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea
OpenEye OEToolkits	1.7.6	1-[4-(3-methylbutyl)-5-oxidanylidene-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enyl-urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C(=Cc2nc(sc2N1CCC(C)C)NC(=O)NC/C=C)c3cccnc3
InChI	InChI	1.03	InChI=1S/C20H23N5O2S/c1-4-8-22-19(27)24-20-23-16-11-15(14-6-5-9-21-12-14)17(26)25(18(16)28-20)10-7-13(2)3/h4-6,9,11-13H,1,7-8,10H2,2-3H3,(H2,22,23,24,27)
InChIKey	InChI	1.03	HDSYKPYXRVXIRI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CCN1C(=O)C(=Cc2nc(NC(=O)NCC=C)sc12)c3cccnc3
SMILES	CACTVS	3.385	CC(C)CCN1C(=O)C(=Cc2nc(NC(=O)NCC=C)sc12)c3cccnc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)CCN1c2c(nc(s2)NC(=O)NCC=C)C=C(C1=O)c3cccnc3
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CCN1c2c(nc(s2)NC(=O)NCC=C)C=C(C1=O)c3cccnc3

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon