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BioLiP Library

PDB CCD ID: 0ZP
Number of entries in BioLiP: 1
Chemical formula: C51 H68 N5 O4
InChI: InChI=1S/C51H67N5O4/c1-5-35(4)31-53-49(58)41(25-34(2)3)29-48(57)46(26-36-15-7-6-8-16-36)55-51(60)47(30-43-32-52-33-54-43)56-50(59)42(27-39-21-13-19-37-17-9-11-23-44(37)39)28-40-22-14-20-38-18-10-12-24-45(38)40/h9-14,17-24,32-36,41-42,46-48,57H,5-8,15-16,25-31H2,1-4H3,(H,52,54)(H,53,58)(H,55,60)(H,56,59)/p+1/t35-,41+,46-,47-,48-/m0/s1
InChIKey: SIGGSNKWBGJQQB-XNTVDALVSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@H](C)CNC(=O)[C@H](CC(C)C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)C(Cc3cccc4c3cccc4)Cc5cccc6c5cccc6)O
OpenEye OEToolkits 1.5.0CCC(C)CNC(=O)C(CC(C)C)CC(C(CC1CCCCC1)NC(=O)C(Cc2c[nH]c[nH+]2)NC(=O)C(Cc3cccc4c3cccc4)Cc5cccc6c5cccc6)O
CACTVS 3.341CC[CH](C)CNC(=O)[CH](CC(C)C)C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)C(Cc3cccc4ccccc34)Cc5cccc6ccccc56
ACDLabs 10.04O=C(NCC(C)CC)C(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(Cc2c1ccccc1ccc2)Cc4c3ccccc3ccc4)Cc5cnc[nH+]5)CC6CCCCC6
CACTVS 3.341CC[C@H](C)CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)C(Cc3cccc4ccccc34)Cc5cccc6ccccc56
Name:N-[(1R,2R,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-{[(2R)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol-3-ium-4-y l)-N~2~-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]-L-alaninamide;
PD125967
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)(download the PDF file).
  • 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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