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BioLiP

PDB CCD ID: N7O
Number of entries in BioLiP: 1
Chemical formula: C19 H15 Cl F2 N O3 P S
InChI: InChI=1S/C19H15ClF2NO3PS/c1-27(25,26)18(14-10-28-17-5-3-12(20)9-13(14)17)19(24)23-7-6-11-2-4-15(21)16(22)8-11/h2-10,18H,1H3,(H,23,24)(H,25,26)/b7-6+/t18-/m0/s1
InChIKey: SEXLHAASDZPHOM-DKFQHHCZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[P](O)(=O)[CH](C(=O)NC=Cc1ccc(F)c(F)c1)c2csc3ccc(Cl)cc23
OpenEye OEToolkits 1.7.0CP(=O)(C(c1csc2c1cc(cc2)Cl)C(=O)NC=Cc3ccc(c(c3)F)F)O
CACTVS 3.370C[P](O)(=O)[C@H](C(=O)N/C=C/c1ccc(F)c(F)c1)c2csc3ccc(Cl)cc23
ACDLabs 12.01Fc1ccc(cc1F)\C=C\NC(=O)C(c2c3cc(Cl)ccc3sc2)P(=O)(O)C
OpenEye OEToolkits 1.7.0C[P@@](=O)([C@@H](c1csc2c1cc(cc2)Cl)C(=O)N/C=C/c3ccc(c(c3)F)F)O
Name:(S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid
ZINC: ZINC000013982784
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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