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BioLiP

PDB CCD ID: 4RZ
Number of entries in BioLiP: 2
Chemical formula: C15 H18 Cl N3 O S
InChI: InChI=1S/C15H18ClN3OS/c16-11-3-1-2-9(6-11)14(20)18-12-4-5-13-10(7-12)8-21-15(17)19-13/h1-3,6,10,12-13H,4-5,7-8H2,(H2,17,19)(H,18,20)/t10-,12+,13-/m1/s1
InChIKey: TUSBLKXHGGIFCU-KGYLQXTDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC2CC1C(N=C(SC1)N)CC2)c3cc(Cl)ccc3
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Cl)C(=O)NC2CCC3C(C2)CSC(=N3)N
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Cl)C(=O)N[C@H]2CC[C@@H]3[C@H](C2)CSC(=N3)N
CACTVS 3.385NC1=N[CH]2CC[CH](C[CH]2CS1)NC(=O)c3cccc(Cl)c3
CACTVS 3.385NC1=N[C@@H]2CC[C@@H](C[C@@H]2CS1)NC(=O)c3cccc(Cl)c3
Name:N-[(4aS,6S,8aR)-2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl]-3-chlorobenzamide
ZINC: ZINC000230533658
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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