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BioLiP

PDB CCD ID: XNC
Number of entries in BioLiP: 2
Chemical formula: C34 H32 F N3 O5 S
InChI: InChI=1S/C34H32FN3O5S/c1-21-9-7-12-26(36-21)33(40)38-28-13-8-14-29(39)30(28)37-27-18-34(2,3)20-44(41,42)32(27)31(38)24-16-15-23(17-25(24)35)43-19-22-10-5-4-6-11-22/h4-17,31,37,39H,18-20H2,1-3H3/t31-/m0/s1
InChIKey: CLEOWFBQYYBWRR-HKBQPEDESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1cccc(n1)C(=O)N2[CH](c3ccc(OCc4ccccc4)cc3F)C5=C(CC(C)(C)C[S]5(=O)=O)Nc6c(O)cccc26
OpenEye OEToolkits 1.5.0Cc1cccc(n1)C(=O)N2c3cccc(c3NC4=C(C2c5ccc(cc5F)OCc6ccccc6)S(=O)(=O)CC(C4)(C)C)O
ACDLabs 10.04Fc2cc(OCc1ccccc1)ccc2C5C6=C(Nc3c(O)cccc3N5C(=O)c4nc(ccc4)C)CC(CS6(=O)=O)(C)C
CACTVS 3.341Cc1cccc(n1)C(=O)N2[C@@H](c3ccc(OCc4ccccc4)cc3F)C5=C(CC(C)(C)C[S]5(=O)=O)Nc6c(O)cccc26
OpenEye OEToolkits 1.5.0Cc1cccc(n1)C(=O)N2c3cccc(c3NC4=C([C@@H]2c5ccc(cc5F)OCc6ccccc6)S(=O)(=O)CC(C4)(C)C)O
Name:(11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
ChEMBL: CHEMBL499826
ZINC: ZINC000044307926
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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