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BioLiP

PDB CCD ID: LIJ
Number of entries in BioLiP: 3
Chemical formula: C36 H49 N3 O7 S
InChI: InChI=1S/C36H49N3O7S/c1-4-13-31(14-5-2)47(43,44)26-33(39-36(42)46-25-28-17-10-7-11-18-28)35(41)38-32(22-27-15-8-6-9-16-27)34(40)24-37-23-29-19-12-20-30(21-29)45-3/h6-12,15-21,31-34,37,40H,4-5,13-14,22-26H2,1-3H3,(H,38,41)(H,39,42)/t32-,33+,34+/m0/s1
InChIKey: FJYALDRNDKNYKU-LBFZIJHGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCC(CCC)S(=O)(=O)CC(C(=O)NC(Cc1ccccc1)C(CNCc2cccc(c2)OC)O)NC(=O)OCc3ccccc3
CACTVS 3.341CCCC(CCC)[S](=O)(=O)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNCc3cccc(OC)c3
CACTVS 3.341CCCC(CCC)[S](=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3
ACDLabs 10.04O=S(=O)(C(CCC)CCC)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc2ccccc2)C(O)CNCc3cc(OC)ccc3
OpenEye OEToolkits 1.5.0CCCC(CCC)S(=O)(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](CNCc2cccc(c2)OC)O)NC(=O)OCc3ccccc3
Name:BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)SULFONYL]METHYL}ETHYL]CARBAMATE
ZINC: ZINC000024813442
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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