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BioLiP

PDB CCD ID: 3HF
Number of entries in BioLiP: 2
Chemical formula: C36 H46 N4 O4
InChI: InChI=1S/C36H46N4O4/c1-4-6-20-39(21-7-5-2)36(43)40-26-31(30-18-11-12-19-33(30)40)35(42)38-32(23-27-14-9-8-10-15-27)34(41)25-37-24-28-16-13-17-29(22-28)44-3/h8-19,22,26,32,34,37,41H,4-7,20-21,23-25H2,1-3H3,(H,38,42)/t32-,34+/m0/s1
InChIKey: JPMPCSZOVMUPRZ-UZNNEEJFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c2c1ccccc1n(c2)C(=O)N(CCCC)CCCC)NC(Cc3ccccc3)C(O)CNCc4cccc(OC)c4
CACTVS 3.370CCCCN(CCCC)C(=O)n1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3)c4ccccc14
OpenEye OEToolkits 1.7.0CCCCN(CCCC)C(=O)n1cc(c2c1cccc2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)OC)O
OpenEye OEToolkits 1.7.0CCCCN(CCCC)C(=O)n1cc(c2c1cccc2)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)OC)O
CACTVS 3.370CCCCN(CCCC)C(=O)n1cc(C(=O)N[CH](Cc2ccccc2)[CH](O)CNCc3cccc(OC)c3)c4ccccc14
Name:N~3~-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~,N~1~-dibutyl-1H-indole-1,3-dicarboxamide
ZINC: ZINC000066157049
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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