BioLiP

PDB

BioLiP

PDB CCD ID:

RLU

Number of entries in BioLiP:

Chemical formula:

C16 H13 Br N4 O3

InChI:

InChI=1S/C16H13BrN4O3/c17-10-3-1-9(2-4-10)12(7-13(22)23)21-16(24)14-11-5-6-18-15(11)20-8-19-14/h1-6,8,12H,7H2,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m1/s1

InChIKey:

FSOPVDVKYHLXNE-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)Br
CACTVS 3.385	OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)Br
CACTVS 3.385	OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3
ACDLabs 12.01	Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12

Name:

(3R)-3-(4-bromophenyl)-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).