SEQ2FUN

BioLiP

PDB CCD ID: A1CJC
Number of entries in BioLiP: 1
Chemical formula: C17 H15 Br N4 O3
InChI: InChI=1S/C17H15BrN4O3/c1-9-20-15(12-6-7-19-16(12)21-9)17(25)22-13(8-14(23)24)10-2-4-11(18)5-3-10/h2-7,13H,8H2,1H3,(H,22,25)(H,23,24)(H,19,20,21)/t13-/m0/s1
InChIKey: UNULYKHBHJMUQB-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1nc(c2cc[nH]c2n1)C(=O)NC(CC(=O)O)c3ccc(cc3)Br
ACDLabs 14.52Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1nc(C)nc2[NH]ccc12
CACTVS 3.385Cc1nc2[nH]ccc2c(n1)C(=O)N[CH](CC(O)=O)c3ccc(Br)cc3
OpenEye OEToolkits 3.1.0.0Cc1nc(c2cc[nH]c2n1)C(=O)N[C@@H](CC(=O)O)c3ccc(cc3)Br
CACTVS 3.385Cc1nc2[nH]ccc2c(n1)C(=O)N[C@@H](CC(O)=O)c3ccc(Br)cc3
Name:(3S)-3-(4-bromophenyl)-3-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
ChEMBL: CHEMBL5441538
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).