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BioLiP

PDB CCD ID: 1B0
Number of entries in BioLiP: 15
Chemical formula: C27 H27 N3 O2
InChI: InChI=1S/C27H27N3O2/c1-19-23(22-15-9-10-16-24(22)28-19)18-26(31)29-25(17-20-11-5-3-6-12-20)27(32)30(2)21-13-7-4-8-14-21/h3-16,25,28H,17-18H2,1-2H3,(H,29,31)/t25-/m0/s1
InChIKey: ACDFWSNAQWFRRF-VWLOTQADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1c(c2ccccc2[nH]1)CC(=O)NC(Cc3ccccc3)C(=O)N(C)c4ccccc4
CACTVS 3.352CN(C(=O)[CH](Cc1ccccc1)NC(=O)Cc2c(C)[nH]c3ccccc23)c4ccccc4
OpenEye OEToolkits 1.6.1Cc1c(c2ccccc2[nH]1)CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c4ccccc4
CACTVS 3.352CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc2c(C)[nH]c3ccccc23)c4ccccc4
ACDLabs 10.04O=C(N(c1ccccc1)C)C(NC(=O)Cc3c2ccccc2nc3C)Cc4ccccc4
Name:N-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHENYL-L-PHENYLALANINAMIDE
ChEMBL: CHEMBL1229713
ZINC: ZINC000058660738
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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