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BioLiP

PDB CCD ID: IRL
Number of entries in BioLiP: 2
Chemical formula: C36 H35 N3 O4
InChI: InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m1/s1
InChIKey: UZDORQWMYRRLQV-SAIUNTKASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1)C(=O)N(C)C(Cc2ccc(cc2)c3ccccc3)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)C
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1)C(=O)N(C)[C@@H](Cc2ccc(cc2)c3ccccc3)C(=O)N[C@H](Cc4c[nH]c5c4cccc5)C(=O)O)C
ACDLabs 12.01O=C(c1cc(cc(c1)C)C)N(C)C(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)Cc5ccc(c4ccccc4)cc5
CACTVS 3.385CN([C@@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(O)=O)C(=O)c5cc(C)cc(C)c5
CACTVS 3.385CN([CH](Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O)C(=O)c5cc(C)cc(C)c5
Name:(2R)-2-({(2S)-3-(biphenyl-4-yl)-2-[(3,5-dimethylbenzoyl)(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propanoic acid (non-preferred name)
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)(download the PDF file).
  • 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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