BioLiP

PDB

BioLiP

PDB CCD ID:

A1BAO

Number of entries in BioLiP:

Chemical formula:

C15 H16 N4 O2

InChI:

InChI=1S/C15H16N4O2/c20-8-11(7-10-1-3-12(21)4-2-10)19-15-13-5-6-16-14(13)17-9-18-15/h1-6,9,11,20-21H,7-8H2,(H2,16,17,18,19)/t11-/m0/s1

InChIKey:

NXEQPVKQGANEBY-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1CC(CO)Nc2c3cc[nH]c3ncn2)O
CACTVS 3.385	OC[CH](Cc1ccc(O)cc1)Nc2ncnc3[nH]ccc23
ACDLabs 14.52	Oc1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1C[C@@H](CO)Nc2c3cc[nH]c3ncn2)O
CACTVS 3.385	OC[C@H](Cc1ccc(O)cc1)Nc2ncnc3[nH]ccc23

Name:

4-{(2S)-3-hydroxy-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}phenol

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).