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BioLiP

PDB CCD ID: 0EK
Number of entries in BioLiP: 1
Chemical formula: C50 H77 N9 O9
InChI: InChI=1S/C50H75N9O9/c1-33(2)30-59(48(66)57-38(23-15-16-24-51)44(61)56-42(47(64)65)27-36-21-13-8-14-22-36)31-43(60)39(25-34-17-9-6-10-18-34)54-46(63)41(28-37-29-52-32-53-37)55-45(62)40(26-35-19-11-7-12-20-35)58-49(67)68-50(3,4)5/h7-8,11-14,19-22,29,32-34,38-43,60H,6,9-10,15-18,23-28,30-31,51H2,1-5H3,(H,52,53)(H,54,63)(H,55,62)(H,56,61)(H,57,66)(H,58,67)(H,64,65)/p+2/t38-,39-,40-,41-,42-,43-/m0/s1
InChIKey: QBCYEBFUOBJJAC-KHVQSSSXSA-P
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)CN(C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)[CH](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](Cc4ccccc4)C(O)=O
CACTVS 3.341CC(C)CN(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc4ccccc4)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)C(NC(=O)N(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2cnc[nH+]2)CC3CCCCC3)CCCC[NH3+])Cc4ccccc4
Name:6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4-cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L-norleucyl-L-phenylalanine;
CP-69,799
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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