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BioLiP Library

PDB CCD ID: OO4
Number of entries in BioLiP: 2
Chemical formula: C32 H41 N3 O8
InChI: InChI=1S/C32H41N3O8/c1-40-31(38)35-28(22-12-13-22)29(37)34-25(17-21-10-6-3-7-11-21)26(36)18-23(16-20-8-4-2-5-9-20)33-32(39)43-27-19-42-30-24(27)14-15-41-30/h2-11,22-28,30,36H,12-19H2,1H3,(H,33,39)(H,34,37)(H,35,38)/t23-,24-,25-,26-,27-,28-,30+/m0/s1
InChIKey: UAUIISPUXGSUCV-DMVQEWIISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)N[C@@H](C1CC1)C(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O
CACTVS 3.385COC(=O)N[C@@H](C1CC1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45
OpenEye OEToolkits 2.0.7COC(=O)NC(C1CC1)C(=O)NC(Cc2ccccc2)C(CC(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O
ACDLabs 12.01c1(ccccc1)CC(C(CC(NC(OC2C3C(OC2)OCC3)=O)Cc4ccccc4)O)NC(=O)C(C5CC5)NC(OC)=O
CACTVS 3.385COC(=O)N[CH](C1CC1)C(=O)N[CH](Cc2ccccc2)[CH](O)C[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45
Name:methyl [(1S)-1-cyclopropyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate
ChEMBL: CHEMBL4646603
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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