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BioLiP

PDB CCD ID: 74A
Number of entries in BioLiP: 2
Chemical formula: C35 H42 F2 N4 O4
InChI: InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)35(45)27-16-23(3)15-26(20-27)33(43)39-30(19-24-17-28(36)21-29(37)18-24)32(42)31-22-41(14-11-38-31)34(44)25-9-7-6-8-10-25/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/t30-,31+,32-/m0/s1
InChIKey: ZJLWDMHHAMNWRK-QAXCHELISA-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)C(=O)c4ccccc4)O)C
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)C(=O)c4ccccc4
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]3CN(CCN3)C(=O)c4ccccc4)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)C(=O)c4ccccc4
Name:N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
ChEMBL: CHEMBL1097318
ZINC: ZINC000084466404
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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