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BioLiP

PDB CCD ID: 462
Number of entries in BioLiP: 1
Chemical formula: C22 H22 Cl N3 O2 S
InChI: InChI=1S/C22H22ClN3O2S/c1-2-11-28-15-9-7-14(8-10-15)18-13-29-21(16-5-3-4-6-19(16)23)17(18)12-20(27)26-22(24)25/h3-10,13H,2,11-12H2,1H3,(H4,24,25,26,27)
InChIKey: VZSMTBLDWPKVRW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(N)NC(=O)Cc1c(csc1c2ccccc2Cl)c3ccc(cc3)OCCC
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NC(=O)Cc1c(csc1c2ccccc2Cl)c3ccc(cc3)OCCC
CACTVS 3.341CCCOc1ccc(cc1)c2csc(c2CC(=O)NC(N)=N)c3ccccc3Cl
ACDLabs 10.04Clc3ccccc3c2scc(c1ccc(OCCC)cc1)c2CC(=O)NC(=[N@H])N
Name:N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide
ChEMBL: CHEMBL391087
DrugBank: DB07089
ZINC: ZINC000028826084
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)(download the PDF file).
  • 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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