SEQ2FUN

BioLiP

PDB CCD ID: A1BIW
Number of entries in BioLiP: 1
Chemical formula: C19 H17 N3 O4 S
InChI: InChI=1S/C19H17N3O4S/c23-18-11-20-16-10-12(7-8-15(16)21-18)19(24)22-14-5-3-9-27(25,26)17-6-2-1-4-13(14)17/h1-2,4,6-8,10-11,14H,3,5,9H2,(H,21,23)(H,22,24)/t14-/m1/s1
InChIKey: DYZHGISSMYNBJE-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)[C@@H](CCCS2(=O)=O)NC(=O)c3ccc4c(c3)ncc(n4)O
ACDLabs 14.52Oc1cnc2cc(ccc2n1)C(=O)NC1CCCS(=O)(=O)c2ccccc21
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)C(CCCS2(=O)=O)NC(=O)c3ccc4c(c3)ncc(n4)O
CACTVS 3.385Oc1cnc2cc(ccc2n1)C(=O)N[CH]3CCC[S](=O)(=O)c4ccccc34
CACTVS 3.385Oc1cnc2cc(ccc2n1)C(=O)N[C@@H]3CCC[S](=O)(=O)c4ccccc34
Name:N-[(5R)-1,1-dioxo-2,3,4,5-tetrahydro-1H-1lambda~6~-benzothiepin-5-yl]-2-hydroxyquinoxaline-6-carboxamide
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).