BioLiP

PDB

BioLiP

PDB CCD ID:

A1A49

Number of entries in BioLiP:

Chemical formula:

C15 H16 N4 O

InChI:

InChI=1S/C15H16N4O/c20-9-12(8-11-4-2-1-3-5-11)19-15-13-6-7-16-14(13)17-10-18-15/h1-7,10,12,20H,8-9H2,(H2,16,17,18,19)/t12-/m0/s1

InChIKey:

UFJRTIGEGHHQOH-LBPRGKRZSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	OCC(Cc1ccccc1)Nc1ncnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)CC(CO)Nc2c3cc[nH]c3ncn2
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C[C@@H](CO)Nc2c3cc[nH]c3ncn2
CACTVS 3.385	OC[CH](Cc1ccccc1)Nc2ncnc3[nH]ccc23
CACTVS 3.385	OC[C@H](Cc1ccccc1)Nc2ncnc3[nH]ccc23

Name:

(2S)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

ChEMBL:

CHEMBL5442561

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).