SEQ2FUN

BioLiP

PDB CCD ID: XN6
Number of entries in BioLiP: 1
Chemical formula: C20 H21 F N4 O2
InChI: InChI=1S/C20H21FN4O2/c1-10(2)13-4-3-5-14-16(18(19(26)27)25-17(13)14)11-6-7-12(15(21)8-11)9-24-20(22)23/h3-8,10,25H,9H2,1-2H3,(H,26,27)(H4,22,23,24)
InChIKey: SRELBQAISIRQJL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CNC(N)=N)c(F)c3
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NCc1ccc(cc1F)c2c3cccc(c3[nH]c2C(=O)O)C(C)C
OpenEye OEToolkits 2.0.7CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CNC(=N)N)C(=O)O
Name:3-[4-(carbamimidamidomethyl)-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-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).