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BioLiP

PDB CCD ID: A1H6G
Number of entries in BioLiP: 2
Chemical formula: C29 H30 Cl N3 O2 S2
InChI: InChI=1S/C29H30ClN3O2S2/c1-20-32-27-10-8-24(16-28(27)36-20)37(34,35)33-13-11-29(12-14-33)17-23(18-29)31-19-21-7-9-25(26(30)15-21)22-5-3-2-4-6-22/h2-10,15-16,23,31H,11-14,17-19H2,1H3
InChIKey: KGQFEPCEZKSRQT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6
OpenEye OEToolkits 2.0.7Cc1nc2ccc(cc2s1)S(=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(c5)Cl)c6ccccc6
Name:~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-7-azaspiro[3.5]nonan-2-amine
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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