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BioLiP

PDB CCD ID: 214
Number of entries in BioLiP: 4
Chemical formula: C38 H32 F2 N4 O6 P2
InChI: InChI=1S/C38H32F2N4O6P2/c1-25-11-16-29-21-30(22-35(36(29)41-25)51(45,46)47)28-17-12-26(13-18-28)23-37(31-7-3-2-4-8-31,44-34-10-6-5-9-33(34)42-43-44)24-27-14-19-32(20-15-27)38(39,40)52(48,49)50/h2-22H,23-24H2,1H3,(H2,45,46,47)(H2,48,49,50)/t37-/m1/s1
InChIKey: SZXQFEXBARNEFM-DIPNUNPCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc2cc(cc(c2n1)P(=O)(O)O)c3ccc(cc3)CC(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)(c5ccccc5)n6c7ccccc7nn6
OpenEye OEToolkits 1.5.0Cc1ccc2cc(cc(c2n1)P(=O)(O)O)c3ccc(cc3)C[C@@](Cc4ccc(cc4)C(F)(F)P(=O)(O)O)(c5ccccc5)n6c7ccccc7nn6
CACTVS 3.341Cc1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3
CACTVS 3.341Cc1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C@](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3
ACDLabs 10.04O=P(O)(O)c1c7nc(ccc7cc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O)C
Name:6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-METHYLQUINOLIN-8-YLPHOSPHONIC ACID
ZINC: ZINC000095608084
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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