SEQ2FUN

BioLiP

PDB CCD ID: A1A03
Number of entries in BioLiP: 2
Chemical formula: C17 H18 N6 O3
InChI: InChI=1S/C17H18N6O3/c1-2-26-17(25)20-11-6-3-5-10-13-15(21-14(10)11)18-9-19-16(13)22-23-8-4-7-12(23)24/h3,5-6,9H,2,4,7-8H2,1H3,(H,20,25)(H2,18,19,21,22)
InChIKey: DTTQNQUZFTVYFL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OCC)Nc1cccc2c3c(ncnc3[NH]c21)NN1CCCC1=O
CACTVS 3.385CCOC(=O)Nc1cccc2c1[nH]c3ncnc(NN4CCCC4=O)c23
OpenEye OEToolkits 3.1.0.0CCOC(=O)Nc1cccc2c1[nH]c3c2c(ncn3)NN4CCCC4=O
Name:ethyl {4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}carbamate
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).