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BioLiP

PDB CCD ID: 7TO
Number of entries in BioLiP: 1
Chemical formula: C30 H28 F3 N5 O6 S2
InChI: InChI=1S/C30H28F3N5O6S2/c1-36-20-35-16-25(36)19-37-18-24(14-21-3-6-27(7-4-21)44-46(41,42)30(31,32)33)38(17-23-13-22(15-34)5-12-29(23)37)45(39,40)28-10-8-26(43-2)9-11-28/h3-13,16,20,24H,14,17-19H2,1-2H3/t24-/m1/s1
InChIKey: UWPNBUBRZHEORK-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OS(=O)(=O)C(F)(F)F
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(O[S](=O)(=O)C(F)(F)F)cc4)Cc5cncn5C)C#N
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccc(O[S](=O)(=O)C(F)(F)F)cc4)Cc5cncn5C)C#N
OpenEye OEToolkits 1.7.6Cn1cncc1CN2C[C@H](N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OS(=O)(=O)C(F)(F)F
ACDLabs 12.01FC(F)(F)S(=O)(=O)Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5
Name:4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfonate
ChEMBL: CHEMBL2171689
ZINC: ZINC000095552295
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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