BioLiP

PDB

BioLiP

PDB CCD ID:

A1AMU

Number of entries in BioLiP:

Chemical formula:

C17 H15 Br N4 O3

InChI:

InChI=1S/C17H15BrN4O3/c1-9(17(24)25)13(10-2-4-11(18)5-3-10)22-16(23)14-12-6-7-19-15(12)21-8-20-14/h2-9,13H,1H3,(H,22,23)(H,24,25)(H,19,20,21)/t9-,13-/m0/s1

InChIKey:

BBYUVETWVSEHPK-ZANVPECISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C(c1ccc(cc1)Br)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O
CACTVS 3.385	C[C@@H]([C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3)C(O)=O
ACDLabs 12.01	O=C(O)C(C)C(NC(=O)c1ncnc2[NH]ccc12)c1ccc(Br)cc1
OpenEye OEToolkits 2.0.7	C[C@@H]([C@H](c1ccc(cc1)Br)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O
CACTVS 3.385	C[CH]([CH](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3)C(O)=O

Name:

(2S,3S)-3-(4-bromophenyl)-2-methyl-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).