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BioLiP

PDB CCD ID: 49W
Number of entries in BioLiP: 4
Chemical formula: C37 H47 N5 O3
InChI: InChI=1S/C37H47N5O3/c1-5-19-42(20-6-2)36(45)30-24-29(25-31(26-30)41-21-13-8-14-22-41)35(44)40-32(23-28-15-9-7-10-16-28)33(43)27-39-37(3,4)34-17-11-12-18-38-34/h7-18,21,24-26,32-33,39,43H,5-6,19-20,22-23,27H2,1-4H3,(H,40,44)/t32-,33-/m0/s1
InChIKey: BUOYUEMVUCMLPE-LQJZCPKCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCN(CCC)C(=O)c1cc(cc(c1)N2CC=CC=C2)C(=O)N[C@@H](Cc3ccccc3)[C@H](CNC(C)(C)c4ccccn4)O
OpenEye OEToolkits 1.9.2CCCN(CCC)C(=O)c1cc(cc(c1)N2CC=CC=C2)C(=O)NC(Cc3ccccc3)C(CNC(C)(C)c4ccccn4)O
CACTVS 3.385CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNC(C)(C)c3ccccn3)N4CC=CC=C4
ACDLabs 12.01O=C(NC(Cc1ccccc1)C(O)CNC(c2ncccc2)(C)C)c3cc(cc(C(=O)N(CCC)CCC)c3)N4C=CC=CC4
CACTVS 3.385CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC(C)(C)c3ccccn3)N4CC=CC=C4
Name:N'-[(2S,3S)-3-hydroxy-1-phenyl-4-{[2-(pyridin-2-yl)propan-2-yl]amino}butan-2-yl]-N,N-dipropyl-5-(pyridin-1(2H)-yl)benzene-1,3-dicarboxamide
ZINC: ZINC000263620289
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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