BioLiP

PDB

BioLiP

PDB CCD ID:

A3J

Number of entries in BioLiP:

Chemical formula:

C16 H17 F3 N4 O

InChI:

InChI=1S/C16H17F3N4O/c1-3-9-6-11-12(21-9)13(23-5-4-15(2,24)8-23)10(7-20)14(22-11)16(17,18)19/h6,21,24H,3-5,8H2,1-2H3/t15-/m0/s1

InChIKey:

PSWIJUOHBAWLCU-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCc1cc2c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3CC[C@](C3)(C)O
CACTVS 3.385	CCc1[nH]c2c(c1)nc(c(C#N)c2N3CC[C@](C)(O)C3)C(F)(F)F
ACDLabs 12.01	N#Cc1c(c2nc(cc2nc1C(F)(F)F)CC)N3CCC(C)(C3)O
OpenEye OEToolkits 2.0.6	CCc1cc2c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3CCC(C3)(C)O
CACTVS 3.385	CCc1[nH]c2c(c1)nc(c(C#N)c2N3CC[C](C)(O)C3)C(F)(F)F

Name:

2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile

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).