PDB CCD ID: | P90 |
Number of entries in BioLiP: | 4 |
Chemical formula: | C31 H25 F2 N4 O3 P S |
InChI: | InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m1/s1 |
InChIKey: | GBLDYRVJENYQNH-AGLOJYHOSA-N |
SMILES: | Software | SMILES |
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OpenEye OEToolkits 1.5.0 | c1ccc(cc1)\C=C\C[C@@](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(c3nc4ccccc4s3)n5c6ccccc6nn5 | ACDLabs 10.04 | FC(F)(c1ccc(cc1)CC(c2nc3ccccc3s2)(n5nnc4ccccc45)C\C=C\c6ccccc6)P(=O)(O)O | CACTVS 3.341 | O[P](O)(=O)C(F)(F)c1ccc(C[C@@](C\C=C\c2ccccc2)(n3nnc4ccccc34)c5sc6ccccc6n5)cc1 | OpenEye OEToolkits 1.5.0 | c1ccc(cc1)C=CCC(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(c3nc4ccccc4s3)n5c6ccccc6nn5 | CACTVS 3.341 | O[P](O)(=O)C(F)(F)c1ccc(C[C](CC=Cc2ccccc2)(n3nnc4ccccc34)c5sc6ccccc6n5)cc1 |
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Name: | {4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-YL)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-5-PHENYLPENT-4-ENYL]PHENYL}(DIFLUORO)METHYLPHOSPHONIC ACID |
DrugBank: | DB04285 |
ZINC: | ZINC000014881165 |