BioLiP

PDB

BioLiP

PDB CCD ID:

A1AKG

Number of entries in BioLiP:

Chemical formula:

C15 H13 N5 O3

InChI:

InChI=1S/C15H13N5O3/c21-12(22)7-11(9-1-4-16-5-2-9)20-15(23)13-10-3-6-17-14(10)19-8-18-13/h1-6,8,11H,7H2,(H,20,23)(H,21,22)(H,17,18,19)/t11-/m1/s1

InChIKey:

HCKDZPDKIDVDLJ-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)C(=O)N[C@@H](CC(=O)O)c3ccncc3
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)C(=O)NC(CC(=O)O)c3ccncc3
CACTVS 3.385	OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccncc3
CACTVS 3.385	OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccncc3
ACDLabs 12.01	O=C(O)CC(NC(=O)c1ncnc2[NH]ccc12)c1ccncc1

Name:

(3R)-3-(pyridin-4-yl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic 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).