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BioLiP

PDB CCD ID: R4N
Number of entries in BioLiP: 1
Chemical formula: C25 H21 Cl N2 O4 S
InChI: InChI=1S/C25H21ClN2O4S/c26-18-5-3-4-16(10-18)13-28-20-11-17(8-9-23(20)33-15-24(28)29)25(30)27-12-19-14-31-21-6-1-2-7-22(21)32-19/h1-11,19H,12-15H2,(H,27,30)/t19-/m0/s1
InChIKey: JDJXOOKBURTXCO-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cccc(CN2C(=O)CSc3ccc(cc23)C(=O)NC[C@H]4COc5ccccc5O4)c1
CACTVS 3.385Clc1cccc(CN2C(=O)CSc3ccc(cc23)C(=O)NC[CH]4COc5ccccc5O4)c1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)OCC(O2)CNC(=O)c3ccc4c(c3)N(C(=O)CS4)Cc5cccc(c5)Cl
OpenEye OEToolkits 1.7.6c1ccc2c(c1)OC[C@@H](O2)CNC(=O)c3ccc4c(c3)N(C(=O)CS4)Cc5cccc(c5)Cl
Name:4-[(3-chlorophenyl)methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanylidene-1,4-benzothiazine-6-carboxamide
ZINC: ZINC000230472211
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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