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BioLiP

PDB CCD ID: 73V
Number of entries in BioLiP: 1
Chemical formula: C25 H35 N3 O6
InChI: InChI=1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1
InChIKey: OMQNYWZURFTFHE-MQBSTWLZSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC(C(=O)N2C(C(=O)OCc1ccccc1)CCC2)C(C)CC)C3OC3C(=O)NCCC
CACTVS 3.341CCCNC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)CC)C(=O)N2CCC[CH]2C(=O)OCc3ccccc3
CACTVS 3.341CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0CCCNC(=O)C1C(O1)C(=O)NC(C(C)CC)C(=O)N2CCCC2C(=O)OCc3ccccc3
Name:BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE;
CA073;
N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE BENZYL ESTER
DrugBank: DB07219
ZINC: ZINC000014961495
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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