BioLiP

PDB

BioLiP

PDB CCD ID:

A1BAN

Number of entries in BioLiP:

Chemical formula:

C12 H16 N4 O

InChI:

InChI=1S/C12H16N4O/c1-8(17)10-3-2-6-16(10)12-9-4-5-13-11(9)14-7-15-12/h4-5,7-8,10,17H,2-3,6H2,1H3,(H,13,14,15)/t8-,10-/m1/s1

InChIKey:

DGURRSSELXOPDW-PSASIEDQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](O)[CH]1CCCN1c2ncnc3[nH]ccc23
CACTVS 3.385	C[C@@H](O)[C@H]1CCCN1c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	C[C@H]([C@H]1CCCN1c2c3cc[nH]c3ncn2)O
ACDLabs 14.52	CC(O)C1CCCN1c1ncnc2[NH]ccc12
OpenEye OEToolkits 3.1.0.0	CC(C1CCCN1c2c3cc[nH]c3ncn2)O

Name:

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