BioLiP

PDB

BioLiP

PDB CCD ID:

A1AJH

Number of entries in BioLiP:

Chemical formula:

C14 H16 N4 O3

InChI:

InChI=1S/C14H16N4O3/c19-13(11-9-5-6-15-12(9)17-8-16-11)18-7-3-1-2-4-10(18)14(20)21/h5-6,8,10H,1-4,7H2,(H,20,21)(H,15,16,17)

InChIKey:

PXMHLYZQWQKBGK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1ncnc2[NH]ccc21)N1CCCCCC1C(=O)O
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)C(=O)N3CCCCCC3C(=O)O
CACTVS 3.385	OC(=O)[C@@H]1CCCCCN1C(=O)c2ncnc3[nH]ccc23
CACTVS 3.385	OC(=O)[CH]1CCCCCN1C(=O)c2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)C(=O)N3CCCCC[C@H]3C(=O)O

Name:

(2R)-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azepane-2-carboxylic acid

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).