SEQ2FUN

BioLiP

PDB CCD ID: A1A00
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N7 O2
InChI: InChI=1S/C18H19N7O2/c26-13-5-2-8-25(13)24-17-14-11-3-1-4-12(22-18(27)21-10-6-7-10)15(11)23-16(14)19-9-20-17/h1,3-4,9-10H,2,5-8H2,(H2,21,22,27)(H2,19,20,23,24)
InChIKey: ICIAISPSYYZBKM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(NC1CC1)Nc2cccc3c2[nH]c4ncnc(NN5CCCC5=O)c34
ACDLabs 12.01O=C(NC1CC1)Nc1cccc2c3c(ncnc3[NH]c21)NN1CCCC1=O
OpenEye OEToolkits 3.1.0.0c1cc2c3c([nH]c2c(c1)NC(=O)NC4CC4)ncnc3NN5CCCC5=O
Name:N-cyclopropyl-N'-{4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}urea
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).