SEQ2FUN

BioLiP

PDB CCD ID: A1CJF
Number of entries in BioLiP: 1
Chemical formula: C17 H15 Br N4 O3
InChI: InChI=1S/C17H15BrN4O3/c1-9-7-19-16-14(9)15(20-8-21-16)17(25)22-12(6-13(23)24)10-2-4-11(18)5-3-10/h2-5,7-8,12H,6H2,1H3,(H,22,25)(H,23,24)(H,19,20,21)/t12-/m0/s1
InChIKey: VHLIYAPQKKKFFO-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c[nH]c2ncnc(C(=O)N[C@@H](CC(O)=O)c3ccc(Br)cc3)c12
ACDLabs 14.52Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]cc(C)c12
OpenEye OEToolkits 3.1.0.0Cc1c[nH]c2c1c(ncn2)C(=O)N[C@@H](CC(=O)O)c3ccc(cc3)Br
OpenEye OEToolkits 3.1.0.0Cc1c[nH]c2c1c(ncn2)C(=O)NC(CC(=O)O)c3ccc(cc3)Br
CACTVS 3.385Cc1c[nH]c2ncnc(C(=O)N[CH](CC(O)=O)c3ccc(Br)cc3)c12
Name:(3S)-3-(4-bromophenyl)-3-[(5-methyl-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).