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BioLiP Library

PDB CCD ID: N3B
Number of entries in BioLiP: 1
Chemical formula: C27 H22 F N3 O5 S2
InChI: InChI=1S/C27H22FN3O5S2/c28-22-12-10-20(11-13-22)19-6-8-21(9-7-19)27(32)30-38(35,36)24-14-15-25(26(18-24)31(33)34)29-16-17-37-23-4-2-1-3-5-23/h1-15,18,29H,16-17H2,(H,30,32)
InChIKey: SWGIDRBGIJDBQO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)SCCNc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)c4ccc(cc4)F
ACDLabs 10.04Fc1ccc(cc1)c2ccc(cc2)C(=O)NS(=O)(=O)c3ccc(c([N+]([O-])=O)c3)NCCSc4ccccc4
CACTVS 3.341[O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc(F)cc4
Name:N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITRO-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE
ChEMBL: CHEMBL371861
ZINC: ZINC000028568875
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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