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BioLiP

PDB CCD ID: 4RY
Number of entries in BioLiP: 2
Chemical formula: C17 H20 Cl N3 O2 S
InChI: InChI=1S/C17H20ClN3O2S/c18-12-3-1-2-11(6-12)14(22)20-13-4-5-17-9-23-8-16(17,7-13)10-24-15(19)21-17/h1-3,6,13H,4-5,7-10H2,(H2,19,21)(H,20,22)/t13-,16-,17-/m0/s1
InChIKey: XDMHBNONUZHFDP-JQFCIGGWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=N[C@]23CC[C@@H](C[C@]2(COC3)CS1)NC(=O)c4cccc(Cl)c4
ACDLabs 12.01C=4(SCC21COCC1(CCC(C2)NC(c3cccc(c3)Cl)=O)N=4)N
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)C(=O)N[C@H]2CC[C@]34COC[C@@]3(C2)CSC(=N4)N
CACTVS 3.385NC1=N[C]23CC[CH](C[C]2(COC3)CS1)NC(=O)c4cccc(Cl)c4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)C(=O)NC2CCC34COCC3(C2)CSC(=N4)N
Name:N-[(4aS,6S,8aR)-2-amino-5,6,7,8-tetrahydro-4a,8a-(methanooxymethano)-3,1-benzothiazin-6(4H)-yl]-3-chlorobenzamide
ZINC: ZINC000230533706
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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