SEQ2FUN

BioLiP

PDB CCD ID: 4UM
Number of entries in BioLiP: 2
Chemical formula: C12 H12 N2 O3
InChI: InChI=1S/C12H12N2O3/c1-2-17-12(16)10-6-8-5-7(11(13)15)3-4-9(8)14-10/h3-6,14H,2H2,1H3,(H2,13,15)
InChIKey: HNSDWMLOQWSYEZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1[nH]c2ccc(cc2c1)C(N)=O
OpenEye OEToolkits 1.9.2CCOC(=O)c1cc2cc(ccc2[nH]1)C(=O)N
ACDLabs 12.01C(=O)(OCC)c1cc2c(n1)ccc(C(N)=O)c2
Name:ethyl 5-carbamoyl-1H-indole-2-carboxylate
ChEMBL: CHEMBL1939862
ZINC: ZINC000045287075
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).