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BioLiP

PDB CCD ID: Z75
Number of entries in BioLiP: 2
Chemical formula: C35 H44 F2 N4 O3
InChI: InChI=1S/C35H44F2N4O3/c1-4-12-41(13-5-2)35(44)28-16-24(3)15-27(20-28)34(43)39-31(19-26-17-29(36)21-30(37)18-26)33(42)32-23-40(14-11-38-32)22-25-9-7-6-8-10-25/h6-10,15-18,20-21,31-33,38,42H,4-5,11-14,19,22-23H2,1-3H3,(H,39,43)/t31-,32+,33-/m0/s1
InChIKey: ZHZSBUKNHGZRTJ-DSPMFFIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F)C(C3CN(CCN3)Cc4ccccc4)O)C
OpenEye OEToolkits 1.7.0CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H]([C@H]3C[N@](CCN3)Cc4ccccc4)O)C
CACTVS 3.352CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)[CH]3CN(CCN3)Cc4ccccc4
CACTVS 3.352CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3CN(CCN3)Cc4ccccc4
Name:N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
ChEMBL: CHEMBL1097356
ZINC: ZINC000049783893
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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