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BioLiP

PDB CCD ID: 0QB
Number of entries in BioLiP: 2
Chemical formula: C36 H54 N6 O5 S
InChI: InChI=1S/C36H54N6O5S/c1-23(25-15-11-8-12-16-25)42(21-31(44)40(4)5)30(43)19-26(18-27-22-48-35(37)38-27)33(46)39-29(17-24-13-9-7-10-14-24)32(45)28-20-36(2,3)41(6)34(28)47/h8,11-12,15-16,22-24,26,28-29,32,45H,7,9-10,13-14,17-21H2,1-6H3,(H2,37,38)(H,39,46)/t23-,26+,28-,29-,32-/m0/s1
InChIKey: IFJSAOFSWZWPQF-SQMKVVGDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352C[CH](N(CC(=O)N(C)C)C(=O)C[CH](Cc1csc(N)n1)C(=O)N[CH](CC2CCCCC2)[CH](O)[CH]3CC(C)(C)N(C)C3=O)c4ccccc4
ACDLabs 10.04O=C1N(C)C(C)(C)CC1C(O)C(NC(=O)C(Cc2nc(sc2)N)CC(=O)N(CC(=O)N(C)C)C(c3ccccc3)C)CC4CCCCC4
CACTVS 3.352C[C@H](N(CC(=O)N(C)C)C(=O)C[C@@H](Cc1csc(N)n1)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H]3CC(C)(C)N(C)C3=O)c4ccccc4
Name:(2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-{(1S,2S)-1-(cyclohexylmethyl)-2-hydroxy-2-[(3R)-1,5,5-trimethyl-2-oxopyrrolidin-3-yl]ethyl}-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide;
P2-P3 butanediamide renin inhibitor (3)
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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