BioLiP

PDB

BioLiP

PDB CCD ID:

A1BJP

Number of entries in BioLiP:

Chemical formula:

C16 H15 F N4

InChI:

InChI=1S/C16H15FN4/c17-14-4-2-1-3-12(14)11-6-8-21(9-11)16-13-5-7-18-15(13)19-10-20-16/h1-5,7,10-11H,6,8-9H2,(H,18,19,20)/t11-/m0/s1

InChIKey:

PWUAMXZHVRMERA-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)C2CCN(C2)c3c4cc[nH]c4ncn3)F
CACTVS 3.385	Fc1ccccc1[C@H]2CCN(C2)c3ncnc4[nH]ccc34
CACTVS 3.385	Fc1ccccc1[CH]2CCN(C2)c3ncnc4[nH]ccc34
ACDLabs 14.52	Fc1ccccc1C1CCN(C1)c1ncnc2[NH]ccc12
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)[C@H]2CCN(C2)c3c4cc[nH]c4ncn3)F

Name:

4-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

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).