SEQ2FUN

BioLiP

PDB CCD ID: A1BKB
Number of entries in BioLiP: 1
Chemical formula: C15 H14 Br N5 O
InChI: InChI=1S/C15H14BrN5O/c16-8-1-2-9-10(5-8)21-13-11(9)12(19-7-20-13)18-6-15(3-4-15)14(17)22/h1-2,5,7H,3-4,6H2,(H2,17,22)(H2,18,19,20,21)
InChIKey: YLNJPEGUTGFJHW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52NC(=O)C1(CC1)CNc1ncnc2[NH]c3cc(Br)ccc3c12
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1Br)[nH]c3c2c(ncn3)NCC4(CC4)C(=O)N
CACTVS 3.385NC(=O)C1(CC1)CNc2ncnc3[nH]c4cc(Br)ccc4c23
Name:1-{[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}cyclopropane-1-carboxamide
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).