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BioLiP

PDB CCD ID: MQX
Number of entries in BioLiP: 1
Chemical formula: C34 H39 F2 N4 O8 P S
InChI: InChI=1S/C34H39F2N4O8PS/c1-33(2,3)29(37-30(42)27-19-21-17-22(8-11-26(21)50-27)34(35,36)49(45,46)47)32(44)40-14-6-7-24(40)31(43)39(15-12-28(41)38(4)5)23-9-10-25-20(18-23)13-16-48-25/h8-11,13,16-19,24,29H,6-7,12,14-15H2,1-5H3,(H,37,42)(H2,45,46,47)/t24-,29+/m0/s1
InChIKey: UTADYHXHDMKUES-PWUYWRBVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CN(C)C(=O)CCN(c1cc2ccoc2cc1)C(=O)C1CCCN1C(=O)C(NC(=O)c1cc2cc(ccc2s1)C(F)(F)P(=O)(O)O)C(C)(C)C
CACTVS 3.385CN(C)C(=O)CCN(C(=O)[CH]1CCCN1C(=O)[CH](NC(=O)c2sc3ccc(cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4ccc5occc5c4
OpenEye OEToolkits 2.0.7CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)N(C)C)c2ccc3c(c2)cco3)NC(=O)c4cc5cc(ccc5s4)C(F)(F)P(=O)(O)O
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)N1CCCC1C(=O)N(CCC(=O)N(C)C)c2ccc3c(c2)cco3)NC(=O)c4cc5cc(ccc5s4)C(F)(F)P(=O)(O)O
CACTVS 3.385CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c2sc3ccc(cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4ccc5occc5c4
Name:N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1-benzofuran-5-yl)-N,N-dimethyl-beta-alaninamide
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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