SEQ2FUN

BioLiP

PDB CCD ID: A1A55
Number of entries in BioLiP: 2
Chemical formula: C19 H23 N7 O2
InChI: InChI=1S/C19H23N7O2/c1-4-20-18(28)23-12-7-5-6-11-14-16(24-15(11)12)21-10-22-17(14)25-26-13(27)8-9-19(26,2)3/h5-7,10H,4,8-9H2,1-3H3,(H2,20,23,28)(H2,21,22,24,25)
InChIKey: HBWCYQWGCNBURO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC(=O)Nc1cccc2c1[nH]c3ncnc(NN4C(=O)CCC4(C)C)c23
OpenEye OEToolkits 2.0.7CCNC(=O)Nc1cccc2c1[nH]c3c2c(ncn3)NN4C(=O)CCC4(C)C
ACDLabs 14.52CCNC(=O)Nc1cccc2c3c(ncnc3[NH]c21)NN1C(=O)CCC1(C)C
Name:N-{4-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}-N'-ethylurea;
AVI-4206
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).