BioLiP

PDB

BioLiP

PDB CCD ID:

7KX

Number of entries in BioLiP:

Chemical formula:

C15 H14 N4 O

InChI:

InChI=1S/C15H14N4O/c1-2-13(20)19-11-5-3-4-10(8-11)14-12-6-7-16-15(12)18-9-17-14/h3-9H,2H2,1H3,(H,19,20)(H,16,17,18)

InChIKey:

KBXLCIHWXYBYSJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1cccc(c1)c2ncnc3[nH]ccc23
ACDLabs 12.01	n2cnc(c1cccc(c1)NC(CC)=O)c3c2ncc3
OpenEye OEToolkits 2.0.6	CCC(=O)Nc1cccc(c1)c2c3cc[nH]c3ncn2

Name:

N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide

ZINC:

ZINC000584905395

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).