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BioLiP

PDB CCD ID: NNB
Number of entries in BioLiP: 1
Chemical formula: C17 H13 Br N2 O3 S
InChI: InChI=1S/C17H13BrN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
InChIKey: BDVAWAILQCYMQE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Brc1ccc(cc1)NC(=S)OCCN3C(=O)c2ccccc2C3=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)N(C2=O)CCOC(=S)Nc3ccc(cc3)Br
CACTVS 3.341Brc1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
Name:O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate
ChEMBL: CHEMBL191190
DrugBank: DB08281
ZINC: ZINC000018415445
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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