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BioLiP Library

PDB CCD ID: REM
Number of entries in BioLiP: 2
Chemical formula: C33 H50 N4 O6 S
InChI: InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1
InChIKey: UXIGZRQVLGFTOU-VQXQMPIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CC3CCCCC3)C(C(C4CC4)O)O
CACTVS 3.341CC(C)(C)[S](=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)[C@@H](O)C4CC4
OpenEye OEToolkits 1.5.0CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC3CCCCC3)[C@H]([C@H](C4CC4)O)O
CACTVS 3.341CC(C)(C)[S](=O)(=O)C[CH](Cc1ccccc1)C(=O)N[CH](Cc2[nH]cnc2)C(=O)N[CH](CC3CCCCC3)[CH](O)[CH](O)C4CC4
ACDLabs 10.04O=S(=O)(C(C)(C)C)CC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)C(O)C2CC2)Cc3cncn3)Cc4ccccc4
Name:Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-L-histidinamide;
remikiren
ChEMBL: CHEMBL31601
DrugBank: DB00212
ZINC: ZINC000004217406
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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