BioLiP

PDB

BioLiP

PDB CCD ID:

A1CBU

Number of entries in BioLiP:

Chemical formula:

C19 H14 F3 N5 O

InChI:

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:

XZYITQWBMBTCLK-BUTILUPYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	FC(F)(F)c1ccc(cn1)N1CC(C=N)N(c2cncc3ccccc23)C1=O
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)cncc2N3[C@H](CN(C3=O)c4ccc(nc4)C(F)(F)F)C=N
CACTVS 3.385	FC(F)(F)c1ccc(cn1)N2C[C@H](C=N)N(C2=O)c3cncc4ccccc34
CACTVS 3.385	FC(F)(F)c1ccc(cn1)N2C[CH](C=N)N(C2=O)c3cncc4ccccc34
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)cncc2N3C(CN(C3=O)c4ccc(nc4)C(F)(F)F)C=N

Name:

(4S)-4-(iminomethyl)-3-(isoquinolin-4-yl)-1-[6-(trifluoromethyl)pyridin-3-yl]imidazolidin-2-one

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).