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BioLiP

PDB CCD ID: 7AV
Number of entries in BioLiP: 2
Chemical formula: C26 H22 Cl N3 O2 S
InChI: InChI=1S/C26H22ClN3O2S/c1-28-26-29-22(16-33-26)18-8-11-23-19(14-18)12-13-30(23)25(31)21-4-2-3-5-24(21)32-15-17-6-9-20(27)10-7-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,29)
InChIKey: GOAZOFMNXDONAU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNc1nc(cs1)c2ccc3c(c2)CCN3C(=O)c4ccccc4OCc5ccc(cc5)Cl
CACTVS 3.385CNc1scc(n1)c2ccc3N(CCc3c2)C(=O)c4ccccc4OCc5ccc(Cl)cc5
ACDLabs 12.01c1c5c(ccc1c2csc(n2)NC)N(C(c3ccccc3OCc4ccc(cc4)Cl)=O)CC5
Name:{2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone
ChEMBL: CHEMBL4100485
ZINC: ZINC000584905016
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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