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BioLiP

PDB CCD ID: PKF
Number of entries in BioLiP: 1
Chemical formula: C36 H52 N6 O9 P
InChI: InChI=1S/C36H51N6O9P/c1-25(34(45)41-21-12-19-30(41)35(46)50-2)40-52(48,49)31(23-26-13-5-3-6-14-26)39-32(43)28(17-9-10-20-37)38-33(44)29-18-11-22-42(29)36(47)51-24-27-15-7-4-8-16-27/h3-8,13-16,25,28-31H,9-12,17-24,37H2,1-2H3,(H,38,44)(H,39,43)(H2,40,48,49)/p+1/t25-,28-,29-,30-,31+/m0/s1
InChIKey: JVJRALIDWYDPLY-HEPRJOMSSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)[CH]1CCCN1C(=O)[CH](C)N[P](O)(=O)[CH](Cc2ccccc2)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH]3CCCN3C(=O)OCc4ccccc4
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N1CCC[C@H]1C(=O)OC)N[P@@](=O)([C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]3CCCN3C(=O)OCc4ccccc4)O
CACTVS 3.341COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[P@@](O)(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]3CCCN3C(=O)OCc4ccccc4
OpenEye OEToolkits 1.5.0CC(C(=O)N1CCCC1C(=O)OC)NP(=O)(C(Cc2ccccc2)NC(=O)C(CCCC[NH3+])NC(=O)C3CCCN3C(=O)OCc4ccccc4)O
ACDLabs 10.04O=C(NC(C(=O)NC(Cc1ccccc1)P(=O)(O)NC(C(=O)N2C(C(=O)OC)CCC2)C)CCCC[NH3+])C4N(C(=O)OCc3ccccc3)CCC4
Name:CARBOBENZOXY-PRO-LYS-PHE-Y(PO2)-ALA-PRO-OME
DrugBank: DB01989
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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