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BioLiP

PDB CCD ID: A1AJB
Number of entries in BioLiP: 1
Chemical formula: C43 H58 F N5 O3
InChI: InChI=1S/C43H58FN5O3/c1-4-49(5-2)43(52)38-30-35(19-20-39(38)44)36-26-34(31-48-24-22-47(23-25-48)21-13-12-16-32-14-8-6-9-15-32)27-37(29-36)41(50)46-40(42(51)45-3)28-33-17-10-7-11-18-33/h6,8-9,14-15,19-20,26-27,29-30,33,40H,4-5,7,10-13,16-18,21-25,28,31H2,1-3H3,(H,45,51)(H,46,50)
InChIKey: FKAGLAAYWOYHPB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(CC)C(=O)c1cc(ccc1F)c2cc(CN3CCN(CCCCc4ccccc4)CC3)cc(c2)C(=O)N[CH](CC5CCCCC5)C(=O)NC
OpenEye OEToolkits 2.0.7CCN(CC)C(=O)c1cc(ccc1F)c2cc(cc(c2)C(=O)NC(CC3CCCCC3)C(=O)NC)CN4CCN(CC4)CCCCc5ccccc5
OpenEye OEToolkits 2.0.7CCN(CC)C(=O)c1cc(ccc1F)c2cc(cc(c2)C(=O)N[C@H](CC3CCCCC3)C(=O)NC)CN4CCN(CC4)CCCCc5ccccc5
CACTVS 3.385CCN(CC)C(=O)c1cc(ccc1F)c2cc(CN3CCN(CCCCc4ccccc4)CC3)cc(c2)C(=O)N[C@H](CC5CCCCC5)C(=O)NC
ACDLabs 12.01CCN(CC)C(=O)c1cc(ccc1F)c1cc(cc(c1)C(=O)NC(CC1CCCCC1)C(=O)NC)CN1CCN(CCCCc2ccccc2)CC1
Name:(1P)-N~3'~-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-N~3~,N~3~-diethyl-4-fluoro-5'-{[4-(4-phenylbutyl)piperazin-1-yl]methyl}[1,1'-biphenyl]-3,3'-dicarboxamide
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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