BioLiP

PDB

BioLiP

PDB CCD ID:

A1A8M

Number of entries in BioLiP:

Chemical formula:

C10 H11 F3 N4 O

InChI:

InChI=1S/C10H11F3N4O/c11-10(12,13)3-6(4-18)17-9-7-1-2-14-8(7)15-5-16-9/h1-2,5-6,18H,3-4H2,(H2,14,15,16,17)/t6-/m0/s1

InChIKey:

ZWWQDFOFILZJIQ-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N[C@@H](CC(F)(F)F)CO
CACTVS 3.385	OC[CH](CC(F)(F)F)Nc1ncnc2[nH]ccc12
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)NC(CC(F)(F)F)CO
ACDLabs 14.52	FC(F)(F)CC(CO)Nc1ncnc2[NH]ccc21
CACTVS 3.385	OC[C@H](CC(F)(F)F)Nc1ncnc2[nH]ccc12

Name:

(2S)-4,4,4-trifluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol

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).