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BioLiP

PDB CCD ID: 6EG
Number of entries in BioLiP: 2
Chemical formula: C34 H38 N4 O4
InChI: InChI=1S/C34H38N4O4/c1-42-34(41)38-32(31(26-11-4-2-5-12-26)27-13-6-3-7-14-27)33(40)37-30-15-9-8-10-25(30)18-21-29(23-39)36-22-24-16-19-28(35)20-17-24/h2-17,19-20,29,31-32,36,39H,18,21-23,35H2,1H3,(H,37,40)(H,38,41)/t29-,32-/m0/s1
InChIKey: OMLKMYZREOOQQQ-NYDCQLBNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[C@@H](CO)NCc4ccc(cc4)N
OpenEye OEToolkits 2.0.4COC(=O)NC(C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CCC(CO)NCc4ccc(cc4)N
ACDLabs 12.01C(CC(NCc1ccc(cc1)N)CO)c2ccccc2NC(=O)C(NC(=O)OC)C(c3ccccc3)c4ccccc4
CACTVS 3.385COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[C@@H](CO)NCc4ccc(N)cc4
CACTVS 3.385COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)Nc3ccccc3CC[CH](CO)NCc4ccc(N)cc4
Name:N-{2-[(3S)-3-{[(4-aminophenyl)methyl]amino}-4-hydroxybutyl]phenyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
ZINC: ZINC000584904759
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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