SEQ2FUN

BioLiP

PDB CCD ID: A1AX6
Number of entries in BioLiP: 1
Chemical formula: C10 H10 Br N O
InChI: InChI=1S/C10H10BrNO/c1-10(2)7-5-6(11)3-4-8(7)12-9(10)13/h3-5H,1-2H3,(H,12,13)
InChIKey: YCHSJOIHTKPUCQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(c2cc(ccc2NC1=O)Br)C
CACTVS 3.385CC1(C)C(=O)Nc2ccc(Br)cc12
ACDLabs 12.01Brc1cc2c(cc1)NC(=O)C2(C)C
Name:5-bromo-3,3-dimethyl-1,3-dihydro-2H-indol-2-one
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).