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BioLiP

PDB CCD ID: 0E8
Number of entries in BioLiP: 4
Chemical formula: C30 H45 N3 O6
InChI: InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1
InChIKey: KKRYDPVDJYCEER-QEGGNFSNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CNCC(C(Cc2ccccc2)NC(=O)OC(C)(C)C)O)O
ACDLabs 12.01O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)CNCC(O)C(NC(=O)OC(C)(C)C)Cc2ccccc2
CACTVS 3.370CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](CNC[C@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)O)O
CACTVS 3.370CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[CH](O)CNC[CH](O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C
Name:di-tert-butyl {iminobis[(2S,3S)-3-hydroxy-1-phenylbutane-4,2-diyl]}biscarbamate;
BMS-182193
ChEMBL: CHEMBL47476
ZINC: ZINC000003943920
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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