BioLiP

PDB

BioLiP

PDB CCD ID:

A1A63

Number of entries in BioLiP:

Chemical formula:

C16 H18 N4 O2

InChI:

InChI=1S/C16H18N4O2/c21-8-13(10-22-9-12-4-2-1-3-5-12)20-16-14-6-7-17-15(14)18-11-19-16/h1-7,11,13,21H,8-10H2,(H2,17,18,19,20)/t13-/m0/s1

InChIKey:

WUFXBETUVASVOF-ZDUSSCGKSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	OCC(COCc1ccccc1)Nc1ncnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)COC[C@H](CO)Nc2c3cc[nH]c3ncn2
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)COCC(CO)Nc2c3cc[nH]c3ncn2
CACTVS 3.385	OC[CH](COCc1ccccc1)Nc2ncnc3[nH]ccc23
CACTVS 3.385	OC[C@@H](COCc1ccccc1)Nc2ncnc3[nH]ccc23

Name:

(2S)-3-(benzyloxy)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-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).