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Summary Geometry Related PDB entries

A1AVK

Summary

Name:	N'-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-N-[(1R)-1-(1-oxo-1,2-dihydroisoquinolin-4-yl)ethyl]urea
Formula:	C22 H23 Cl F N3 O2
Formal charge:	0
Formula weight:	415.888 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N'-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-N-[(1R)-1-(1-oxo-1,2-dihydroisoquinolin-4-yl)ethyl]urea
OpenEye OEToolkits	2.0.7	3-(3-chloranyl-4-fluoranyl-phenyl)-1-(2-methylpropyl)-1-[(1~{R})-1-(1-oxidanylidene-2~{H}-isoquinolin-4-yl)ethyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1Cl)NC(=O)N(CC(C)C)C(C)C1=CNC(=O)c2ccccc12
InChI	InChI	1.06	InChI=1S/C22H23ClFN3O2/c1-13(2)12-27(22(29)26-15-8-9-20(24)19(23)10-15)14(3)18-11-25-21(28)17-7-5-4-6-16(17)18/h4-11,13-14H,12H2,1-3H3,(H,25,28)(H,26,29)/t14-/m1/s1
InChIKey	InChI	1.06	GKFLVTCVDVUITL-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CN([C@H](C)C1=CNC(=O)c2ccccc12)C(=O)Nc3ccc(F)c(Cl)c3
SMILES	CACTVS	3.385	CC(C)CN([CH](C)C1=CNC(=O)c2ccccc12)C(=O)Nc3ccc(F)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](C1=CNC(=O)c2c1cccc2)N(CC(C)C)C(=O)Nc3ccc(c(c3)Cl)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CN(C(C)C1=CNC(=O)c2c1cccc2)C(=O)Nc3ccc(c(c3)Cl)F

247536

PDB entries from 2026-01-14

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