SEQ2FUN

BioLiP

PDB CCD ID: A1CJT
Number of entries in BioLiP: 1
Chemical formula: C17 H15 Br N4 O3
InChI: InChI=1S/C17H15BrN4O3/c1-9-6-10(18)2-3-11(9)13(7-14(23)24)22-17(25)15-12-4-5-19-16(12)21-8-20-15/h2-6,8,13H,7H2,1H3,(H,22,25)(H,23,24)(H,19,20,21)/t13-/m1/s1
InChIKey: HNUSOTYOPVBELS-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cc(ccc1[C@@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)Br
ACDLabs 14.52Brc1ccc(c(C)c1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12
CACTVS 3.385Cc1cc(Br)ccc1[CH](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0Cc1cc(ccc1C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)Br
CACTVS 3.385Cc1cc(Br)ccc1[C@@H](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23
Name:(3R)-3-(4-bromo-2-methylphenyl)-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).