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BioLiP

PDB CCD ID: 5RF
Number of entries in BioLiP: 1
Chemical formula: C26 H27 Br N2 O3
InChI: InChI=1S/C26H27BrN2O3/c1-18(20-8-4-3-5-9-20)28-26(31)24(17-21-10-6-7-11-23(21)27)29-25(30)16-19-12-14-22(32-2)15-13-19/h3-15,18,24H,16-17H2,1-2H3,(H,28,31)(H,29,30)/t18-,24-/m0/s1
InChIKey: ZFUNKFOMZPXBEZ-UUOWRZLLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4C[C@@H](c1ccccc1)NC(=O)[C@H](Cc2ccccc2Br)NC(=O)Cc3ccc(cc3)OC
CACTVS 3.385COc1ccc(CC(=O)N[CH](Cc2ccccc2Br)C(=O)N[CH](C)c3ccccc3)cc1
CACTVS 3.385COc1ccc(CC(=O)N[C@@H](Cc2ccccc2Br)C(=O)N[C@@H](C)c3ccccc3)cc1
OpenEye OEToolkits 2.0.4CC(c1ccccc1)NC(=O)C(Cc2ccccc2Br)NC(=O)Cc3ccc(cc3)OC
Name:(2~{S})-3-(2-bromophenyl)-2-[2-(4-methoxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide
ChEMBL: CHEMBL4089982
ZINC: ZINC000584905340
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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