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Summary Geometry Related PDB entries

A1CAR

Summary

Name:	(4S)-4-(iminomethyl)-3-(isoquinolin-4-yl)-1-[(1s,3R)-3-(trifluoromethyl)cyclobutyl]imidazolidin-2-one
Synonyms:	NVP-BQO801, bound form
Formula:	C18 H17 F3 N4 O
Formal charge:	0
Formula weight:	362.349 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(4S)-4-(iminomethyl)-3-(isoquinolin-4-yl)-1-[(1s,3R)-3-(trifluoromethyl)cyclobutyl]imidazolidin-2-one
OpenEye OEToolkits	3.1.0.0	(4~{R})-4-(iminomethyl)-3-isoquinolin-4-yl-1-[3-(trifluoromethyl)cyclobutyl]imidazolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)C1CC(C1)N1CC(C=N)N(C1=O)c1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C18H17F3N4O/c19-18(20,21)12-5-13(6-12)24-10-14(7-22)25(17(24)26)16-9-23-8-11-3-1-2-4-15(11)16/h1-4,7-9,12-14,22H,5-6,10H2/b22-7+/t12-,13+,14-/m0/s1
InChIKey	InChI	1.06	ISNXQKFWVOXWSE-IDEFASCNSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)[C@@H]1C[C@H](C1)N2C[C@H](C=N)N(C2=O)c3cncc4ccccc34
SMILES	CACTVS	3.385	FC(F)(F)[CH]1C[CH](C1)N2C[CH](C=N)N(C2=O)c3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2N3[C@H](CN(C3=O)C4CC(C4)C(F)(F)F)C=N
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2N3C(CN(C3=O)C4CC(C4)C(F)(F)F)C=N

250059

PDB entries from 2026-03-04

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