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BioLiP

PDB CCD ID: 7HJ
Number of entries in BioLiP: 26
Chemical formula: C37 H39 F N4 O4
InChI: InChI=1S/C37H39FN4O4/c1-3-42(4-2)35(44)24-33(40-34(43)22-19-26-11-6-5-7-12-26)37(46)41-32(23-27-17-20-30(38)21-18-27)36(45)39-25-29-15-10-14-28-13-8-9-16-31(28)29/h5-22,32-33H,3-4,23-25H2,1-2H3,(H,39,45)(H,40,43)(H,41,46)/b22-19+/t32-,33-/m0/s1
InChIKey: GDEDTAMXMSKSNF-DBGGJHLHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(CC)C(=O)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NCc3cccc4ccccc34
OpenEye OEToolkits 2.0.6CCN(CC)C(=O)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)F)C(=O)NCc2cccc3c2cccc3)NC(=O)/C=C/c4ccccc4
ACDLabs 12.01C([C@H]=Cc1ccccc1)(=O)NC(C(=O)NC(Cc2ccc(cc2)F)C(=O)NCc3c4c(ccc3)cccc4)CC(=O)N(CC)CC
OpenEye OEToolkits 2.0.6CCN(CC)C(=O)CC(C(=O)NC(Cc1ccc(cc1)F)C(=O)NCc2cccc3c2cccc3)NC(=O)C=Cc4ccccc4
CACTVS 3.385CCN(CC)C(=O)C[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](Cc2ccc(F)cc2)C(=O)NCc3cccc4ccccc34
Name:N,N-diethyl-N~2~-[(2E)-3-phenylprop-2-enoyl]-L-asparaginyl-4-fluoro-N-[(naphthalen-1-yl)methyl]-L-phenylalaninamide
ZINC: ZINC000584905371
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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