SEQ2FUN

BioLiP

PDB CCD ID: A1AKR
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N5 O4
InChI: InChI=1S/C20H19N5O4/c1-25-16(19(27)28)15(14-3-2-10-21-17(14)25)24-18(26)11-4-6-12(7-5-11)22-20(29)23-13-8-9-13/h2-7,10,13H,8-9H2,1H3,(H,24,26)(H,27,28)(H2,22,23,29)
InChIKey: KIFMKXWFBOXZHD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC1CC1)Nc1ccc(cc1)C(=O)Nc1c2cccnc2n(C)c1C(=O)O
OpenEye OEToolkits 2.0.7Cn1c(c(c2c1nccc2)NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O
CACTVS 3.385Cn1c2ncccc2c(NC(=O)c3ccc(NC(=O)NC4CC4)cc3)c1C(O)=O
Name:3-[4-(cyclopropylcarbamamido)benzamido]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic 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).