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BioLiP

PDB CCD ID: L73
Number of entries in BioLiP: 1
Chemical formula: C30 H44 N4 O4
InChI: InChI=1S/C30H44N4O4/c1-7-8-16-32-20-27(35)33-26(18-21-12-14-23(15-13-21)30(2,3)4)29(37)34-25(28(36)31-5)19-22-10-9-11-24(17-22)38-6/h9-15,17,25-26,32H,7-8,16,18-20H2,1-6H3,(H,31,36)(H,33,35)(H,34,37)/t25-,26+/m0/s1
InChIKey: VWEUUVZMTLGMMV-IZZNHLLZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCNCC(=O)N[C@H](Cc1ccc(cc1)C(C)(C)C)C(=O)N[C@@H](Cc2cccc(c2)OC)C(=O)NC
CACTVS 3.385CCCCNCC(=O)N[C@H](Cc1ccc(cc1)C(C)(C)C)C(=O)N[C@@H](Cc2cccc(OC)c2)C(=O)NC
OpenEye OEToolkits 2.0.7CCCCNCC(=O)NC(Cc1ccc(cc1)C(C)(C)C)C(=O)NC(Cc2cccc(c2)OC)C(=O)NC
CACTVS 3.385CCCCNCC(=O)N[CH](Cc1ccc(cc1)C(C)(C)C)C(=O)N[CH](Cc2cccc(OC)c2)C(=O)NC
ACDLabs 12.01COc1cc(CC(NC(=O)C(Cc2ccc(cc2)C(C)(C)C)NC(=O)CNCCCC)C(=O)NC)ccc1
Name:N-butylglycyl-4-tert-butyl-D-phenylalanyl-3-methoxy-N-methyl-L-phenylalaninamide
ChEMBL: CHEMBL5177515
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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