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

YU4

Summary

Name:	5-{3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione
Formula:	C23 H16 Cl F3 N4 O4
Formal charge:	0
Formula weight:	504.846 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits	2.0.7	5-[5-[3-chloranyl-5-[3,3,3-tris(fluoranyl)propoxy]phenyl]-6-oxidanylidene-1-pyridin-3-yl-pyridin-3-yl]-1~{H}-pyrimidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)CCOc1cc(cc(Cl)c1)C1=CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)NC1=O
InChI	InChI	1.03	InChI=1S/C23H16ClF3N4O4/c24-15-6-13(7-17(9-15)35-5-3-23(25,26)27)18-8-14(19-11-29-22(34)30-20(19)32)12-31(21(18)33)16-2-1-4-28-10-16/h1-2,4,6-12H,3,5H2,(H2,29,30,32,34)
InChIKey	InChI	1.03	BHQBUUBHCKLKLD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)CCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O
SMILES	CACTVS	3.385	FC(F)(F)CCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)C4=CNC(=O)NC4=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cnc1)N2C=C(C=C(C2=O)c3cc(cc(c3)Cl)OCCC(F)(F)F)C4=CNC(=O)NC4=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cnc1)N2C=C(C=C(C2=O)c3cc(cc(c3)Cl)OCCC(F)(F)F)C4=CNC(=O)NC4=O

222036

数据于2024-07-03公开中

PDB statistics

PDBj update info

Contact PDBj

numon