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BioLiP

PDB CCD ID: EBU
Number of entries in BioLiP: 2
Chemical formula: C46 H56 N10 O6
InChI: InChI=1S/C46H56N10O6/c47-34(24-29-12-2-1-3-13-29)40(57)53-37-26-31-28-55(39-18-7-5-15-33(31)39)22-9-8-19-46(20-11-23-56(46)42(59)36(52-41(37)58)17-10-21-50-45(48)49)44(62)54-38(43(60)61)25-30-27-51-35-16-6-4-14-32(30)35/h1-7,12-16,18,27-28,34,36-38,51H,8-11,17,19-26,47H2,(H,52,58)(H,53,57)(H,54,62)(H,60,61)(H4,48,49,50)/t34-,36-,37-,38-,46-/m0/s1
InChIKey: HTMSDDNRAPLISB-FTROUKIFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H](Cc1ccccc1)C(=O)N[C@H]2Cc3cn(CCCC[C@]4(CCCN4C(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(O)=O)c7ccccc37
CACTVS 3.385N[CH](Cc1ccccc1)C(=O)N[CH]2Cc3cn(CCCC[C]4(CCCN4C(=O)[CH](CCCNC(N)=N)NC2=O)C(=O)N[CH](Cc5c[nH]c6ccccc56)C(O)=O)c7ccccc37
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(C(=O)NC2Cc3cn(c4c3cccc4)CCCCC5(CCCN5C(=O)C(NC2=O)CCCNC(=N)N)C(=O)NC(Cc6c[nH]c7c6cccc7)C(=O)O)N
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NCCC[C@H]1C(=O)N2CCC[C@@]2(CCCCn3cc(c4c3cccc4)C[C@@H](C(=O)N1)NC(=O)[C@H](Cc5ccccc5)N)C(=O)N[C@@H](Cc6c[nH]c7c6cccc7)C(=O)O
Name:pepide inhibtor
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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