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BioLiP

PDB CCD ID: F2I
Number of entries in BioLiP: 1
Chemical formula: C32 H38 F2 I N3 O3
InChI: InChI=1S/C32H38F2IN3O3/c1-4-9-38(10-5-2)32(41)25-12-21(3)11-24(17-25)31(40)37-29(16-23-13-26(33)18-27(34)14-23)30(39)20-36-19-22-7-6-8-28(35)15-22/h6-8,11-15,17-18,29-30,36,39H,4-5,9-10,16,19-20H2,1-3H3,(H,37,40)/t29-,30+/m0/s1
InChIKey: FSQSHDXWJKXBPP-XZWHSSHBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F)C(CNCc3cccc(c3)I)O)C
ACDLabs 10.04Ic1cc(ccc1)CNCC(O)C(NC(=O)c2cc(cc(C(=O)N(CCC)CCC)c2)C)Cc3cc(F)cc(F)c3
OpenEye OEToolkits 1.5.0CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H](CNCc3cccc(c3)I)O)C
CACTVS 3.341CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)CNCc3cccc(I)c3
CACTVS 3.341CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(I)c3
Name:N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-IODOBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
ChEMBL: CHEMBL373533
ZINC: ZINC000024904840
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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