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BioLiP

PDB CCD ID: 48Q
Number of entries in BioLiP: 4
Chemical formula: C39 H52 N4 O4
InChI: InChI=1S/C39H52N4O4/c1-6-19-43(20-7-2)38(46)31-24-30(25-33(26-31)42-21-12-9-13-22-42)37(45)41-35(23-29-15-10-8-11-16-29)36(44)28-40-39(3,4)32-17-14-18-34(27-32)47-5/h8,10-11,14-18,23-27,36,40,44H,6-7,9,12-13,19-22,28H2,1-5H3,(H,41,45)/b35-23-/t36-/m1/s1
InChIKey: UCBMZABMPAPJRC-LMOGZCTNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N\C(=C/c2ccccc2)[C@H](O)CNC(C)(C)c3cccc(OC)c3)N4CCCCC4
OpenEye OEToolkits 2.0.4CCCN(CCC)C(=O)c1cc(cc(c1)N2CCCCC2)C(=O)NC(=Cc3ccccc3)C(CNC(C)(C)c4cccc(c4)OC)O
CACTVS 3.385CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(=Cc2ccccc2)[CH](O)CNC(C)(C)c3cccc(OC)c3)N4CCCCC4
OpenEye OEToolkits 2.0.4CCCN(CCC)C(=O)c1cc(cc(c1)N2CCCCC2)C(=O)N/C(=C\c3ccccc3)/[C@@H](CNC(C)(C)c4cccc(c4)OC)O
Name:~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide
ZINC: ZINC000263621082
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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