BioLiP

PDB

BioLiP

PDB CCD ID:

DJ4

Number of entries in BioLiP:

Chemical formula:

C19 H20 F3 N3 O3

InChI:

InChI=1S/C19H20F3N3O3/c20-19(21,22)15-4-1-13(2-5-15)10-24-8-7-17(11-24)23-16-6-3-14(12-26)18(9-16)25(27)28/h1-6,9,17,23,26H,7-8,10-12H2/t17-/m0/s1

InChIKey:

BDIGVJQSNTVCKR-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2CC[C@@H](C2)Nc3ccc(c(c3)[N+](=O)[O-])CO)C(F)(F)F
ACDLabs 12.01	[O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccc(cc2)C(F)(F)F)C1
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2CCC(C2)Nc3ccc(c(c3)[N+](=O)[O-])CO)C(F)(F)F
CACTVS 3.385	OCc1ccc(N[CH]2CCN(C2)Cc3ccc(cc3)C(F)(F)F)cc1[N+]([O-])=O
CACTVS 3.385	OCc1ccc(N[C@H]2CCN(C2)Cc3ccc(cc3)C(F)(F)F)cc1[N+]([O-])=O

Name:

(2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol

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).