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Summary Geometry Related PDB entries

A1CBU

Summary

Name:	(4S)-4-(iminomethyl)-3-(isoquinolin-4-yl)-1-[6-(trifluoromethyl)pyridin-3-yl]imidazolidin-2-one
Formula:	C19 H14 F3 N5 O
Formal charge:	0
Formula weight:	385.343 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(4S)-4-(iminomethyl)-3-(isoquinolin-4-yl)-1-[6-(trifluoromethyl)pyridin-3-yl]imidazolidin-2-one
OpenEye OEToolkits	3.1.0.0	(4~{R})-4-(iminomethyl)-3-isoquinolin-4-yl-1-[6-(trifluoromethyl)pyridin-3-yl]imidazolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1ccc(cn1)N1CC(C=N)N(c2cncc3ccccc23)C1=O
InChI	InChI	1.06	InChI=1S/C19H14F3N5O/c20-19(21,22)17-6-5-13(9-25-17)26-11-14(7-23)27(18(26)28)16-10-24-8-12-3-1-2-4-15(12)16/h1-10,14,23H,11H2/b23-7+/t14-/m0/s1
InChIKey	InChI	1.06	XZYITQWBMBTCLK-BUTILUPYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccc(cn1)N2C[C@H](C=N)N(C2=O)c3cncc4ccccc34
SMILES	CACTVS	3.385	FC(F)(F)c1ccc(cn1)N2C[CH](C=N)N(C2=O)c3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2N3[C@H](CN(C3=O)c4ccc(nc4)C(F)(F)F)C=N
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2N3C(CN(C3=O)c4ccc(nc4)C(F)(F)F)C=N

247536

PDB entries from 2026-01-14

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