SEQ2FUN

BioLiP

PDB CCD ID: ROO
Number of entries in BioLiP: 1
Chemical formula: C17 H14 N4 O3
InChI: InChI=1S/C17H14N4O3/c1-9-12(17(22)23)6-10(24-9)7-18-15-14-11-4-2-3-5-13(11)21-16(14)20-8-19-15/h2-6,8H,7H2,1H3,(H,22,23)(H2,18,19,20,21)
InChIKey: XCWBRJUZKURZCA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC(=O)c1cc(CNc2ncnc3[NH]c4ccccc4c32)oc1C
OpenEye OEToolkits 2.0.7Cc1c(cc(o1)CNc2c3c4ccccc4[nH]c3ncn2)C(=O)O
CACTVS 3.385Cc1oc(CNc2ncnc3[nH]c4ccccc4c23)cc1C(O)=O
Name:2-methyl-5-{[(9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-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).