BioLiP

PDB

BioLiP

PDB CCD ID:

A1A58

Number of entries in BioLiP:

Chemical formula:

C11 H13 F N4 O

InChI:

InChI=1S/C11H13FN4O/c12-7-3-8(5-17)16(4-7)11-9-1-2-13-10(9)14-6-15-11/h1-2,6-8,17H,3-5H2,(H,13,14,15)/t7-,8-/m0/s1

InChIKey:

SXAWBYVRAIILLK-YUMQZZPRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3C[C@H](C[C@H]3CO)F
CACTVS 3.385	OC[C@@H]1C[C@H](F)CN1c2ncnc3[nH]ccc23
CACTVS 3.385	OC[CH]1C[CH](F)CN1c2ncnc3[nH]ccc23
ACDLabs 14.52	OCC1CC(F)CN1c1ncnc2[NH]ccc12
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC(CC3CO)F

Name:

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