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BioLiP

PDB CCD ID: 5H2
Number of entries in BioLiP: 2
Chemical formula: C22 H17 Cl N4 O3 S
InChI: InChI=1S/C22H17ClN4O3S/c1-29-22(28)25-14-6-7-15-18(11-14)30-9-8-13-10-19(31-20(13)15)21-26-24-12-27(21)17-5-3-2-4-16(17)23/h2-7,10-12H,8-9H2,1H3,(H,25,28)
InChIKey: IMSBGZSMSGCJBM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)Nc1ccc2c(OCCc3cc(sc23)c4nncn4c5ccccc5Cl)c1
OpenEye OEToolkits 1.9.2COC(=O)Nc1ccc-2c(c1)OCCc3c2sc(c3)c4nncn4c5ccccc5Cl
ACDLabs 12.01c2cc1c3c(CCOc1cc2NC(=O)OC)cc(s3)c4n(cnn4)c5c(cccc5)Cl
Name:methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate
ChEMBL: CHEMBL3770332
ZINC: ZINC000115096912
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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