BioLiP

PDB

BioLiP

PDB CCD ID:

A1A9E

Number of entries in BioLiP:

Chemical formula:

C12 H16 N4 O2

InChI:

InChI=1S/C12H16N4O2/c1-18-9-4-8(6-17)16(5-9)12-10-2-3-13-11(10)14-7-15-12/h2-3,7-9,17H,4-6H2,1H3,(H,13,14,15)/t8-,9-/m1/s1

InChIKey:

HAQVFYLLVMIUKD-RKDXNWHRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[C@@H]1C[C@H](CO)N(C1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	COC1CC(N(C1)c2c3cc[nH]c3ncn2)CO
ACDLabs 14.52	OCC1CC(CN1c1ncnc2[NH]ccc12)OC
CACTVS 3.385	CO[CH]1C[CH](CO)N(C1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	CO[C@@H]1C[C@@H](N(C1)c2c3cc[nH]c3ncn2)CO

Name:

[(2R,4R)-4-methoxy-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).