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

I2N

Summary

Name:	N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide
Formula:	C27 H20 Cl F N4 O
Formal charge:	0
Formula weight:	470.925 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits	2.0.7	~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-2-isoquinolin-4-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(cc(Cl)c1)CN(c1ccc(cc1)c1c[NH]cn1)C(=O)Cc1cncc2ccccc21
InChI	InChI	1.03	InChI=1S/C27H20ClFN4O/c28-22-9-18(10-23(29)12-22)16-33(24-7-5-19(6-8-24)26-15-31-17-32-26)27(34)11-21-14-30-13-20-3-1-2-4-25(20)21/h1-10,12-15,17H,11,16H2,(H,31,32)
InChIKey	InChI	1.03	HMZYKUVJCFLOFI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23)c4ccc(cc4)c5c[nH]cn5)c1
SMILES	CACTVS	3.385	Fc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23)c4ccc(cc4)c5c[nH]cn5)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2CC(=O)N(Cc3cc(cc(c3)Cl)F)c4ccc(cc4)c5c[nH]cn5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2CC(=O)N(Cc3cc(cc(c3)Cl)F)c4ccc(cc4)c5c[nH]cn5

227111

건을2024-11-06부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon