BioLiP

PDB

BioLiP

PDB CCD ID:

A1A7Z

Number of entries in BioLiP:

Chemical formula:

C14 H14 N4 O

InChI:

InChI=1S/C14H14N4O/c19-8-12(10-4-2-1-3-5-10)18-14-11-6-7-15-13(11)16-9-17-14/h1-7,9,12,19H,8H2,(H2,15,16,17,18)/t12-/m1/s1

InChIKey:

IPVGUCNFSVUJNP-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)[C@@H](CO)Nc2c3cc[nH]c3ncn2
ACDLabs 14.52	OCC(Nc1ncnc2[NH]ccc21)c1ccccc1
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C(CO)Nc2c3cc[nH]c3ncn2
CACTVS 3.385	OC[CH](Nc1ncnc2[nH]ccc12)c3ccccc3
CACTVS 3.385	OC[C@@H](Nc1ncnc2[nH]ccc12)c3ccccc3

Name:

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