BioLiP

PDB

BioLiP

PDB CCD ID:

JYO

Number of entries in BioLiP:

Chemical formula:

C22 H20 F3 N3 O2

InChI:

InChI=1S/C22H20F3N3O2/c23-22(24,25)30-17-8-4-7-15(11-17)18-12-19-21(29)27-13-16(9-10-26)28(19)20(18)14-5-2-1-3-6-14/h1-8,11-12,16H,9-10,13,26H2,(H,27,29)/t16-/m0/s1

InChIKey:

WTGCKCDNZFLRCX-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2c(cc3n2[C@H](CN=C3O)CCN)c4cccc(c4)OC(F)(F)F
CACTVS 3.385	NCC[C@H]1CN=C(O)c2cc(c3cccc(OC(F)(F)F)c3)c(n12)c4ccccc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2c(cc3n2C(CN=C3O)CCN)c4cccc(c4)OC(F)(F)F
CACTVS 3.385	NCC[CH]1CN=C(O)c2cc(c3cccc(OC(F)(F)F)c3)c(n12)c4ccccc4

Name:

(4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol

ChEMBL:

CHEMBL3981107

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).