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

3OB

Summary

Name:	3-chloro-5-({6-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3-(dimethylamino)-2-oxo-1,2-dihydropyridin-4-yl}oxy)benzonitrile
Formula:	C25 H23 Cl N4 O3
Formal charge:	0
Formula weight:	462.928 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-chloro-5-({6-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3-(dimethylamino)-2-oxo-1,2-dihydropyridin-4-yl}oxy)benzonitrile
OpenEye OEToolkits	1.5.0	3-chloro-5-[[6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-3-dimethylamino-2-oxo-1H-pyridin-4-yl]oxy]benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2C(N(C)C)=C(Oc1cc(C#N)cc(Cl)c1)C=C(N2)CC(=O)N4Cc3ccccc3CC4
SMILES_CANONICAL	CACTVS	3.341	CN(C)C1=C(Oc2cc(Cl)cc(c2)C#N)C=C(CC(=O)N3CCc4ccccc4C3)NC1=O
SMILES	CACTVS	3.341	CN(C)C1=C(Oc2cc(Cl)cc(c2)C#N)C=C(CC(=O)N3CCc4ccccc4C3)NC1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN(C)C1=C(C=C(NC1=O)CC(=O)N2CCc3ccccc3C2)Oc4cc(cc(c4)Cl)C#N
SMILES	OpenEye OEToolkits	1.5.0	CN(C)C1=C(C=C(NC1=O)CC(=O)N2CCc3ccccc3C2)Oc4cc(cc(c4)Cl)C#N
InChI	InChI	1.03	InChI=1S/C25H23ClN4O3/c1-29(2)24-22(33-21-10-16(14-27)9-19(26)11-21)12-20(28-25(24)32)13-23(31)30-8-7-17-5-3-4-6-18(17)15-30/h3-6,9-12H,7-8,13,15H2,1-2H3,(H,28,32)
InChIKey	InChI	1.03	CLCCLHPVIUSCJF-UHFFFAOYSA-N

222415

건을2024-07-10부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon