BioLiP

PDB

BioLiP

PDB CCD ID:

A1A6O

Number of entries in BioLiP:

Chemical formula:

C10 H11 F N4 O

InChI:

InChI=1S/C10H11FN4O/c11-7-3-15(4-8(7)16)10-6-1-2-12-9(6)13-5-14-10/h1-2,5,7-8,16H,3-4H2,(H,12,13,14)/t7-,8-/m1/s1

InChIKey:

KOJIXPOIZSXHRQ-HTQZYQBOSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	FC1CN(CC1O)c1ncnc2[NH]ccc12
CACTVS 3.385	O[C@@H]1CN(C[C@H]1F)c2ncnc3[nH]ccc23
CACTVS 3.385	O[CH]1CN(C[CH]1F)c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC(C(C3)F)O
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3C[C@H]([C@@H](C3)F)O

Name:

(3R,4R)-4-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-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).