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BioLiP

PDB CCD ID: E69
Number of entries in BioLiP: 3
Chemical formula: C26 H49 N11 O6
InChI: InChI=1S/C26H49N11O6/c1-15(2)13-17(22(41)32-9-3-4-10-33-25(28)29)36-23(42)19(38)14-20(39)35-16(7-5-11-34-26(30)31)24(43)37-12-6-8-18(37)21(27)40/h15-19,38H,3-14H2,1-2H3,(H2,27,40)(H,32,41)(H,35,39)(H,36,42)(H4,28,29,33)(H4,30,31,34)/t16-,17+,18-,19-/m0/s1
InChIKey: WPRWGQXJPOBGDO-RDGPPVDQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C(/N)\NCCCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)N[C@@H](CCCN/C(=N\[H])/N)C(=O)N1CCC[C@H]1C(=O)N)O
CACTVS 3.385CC(C)C[C@@H](NC(=O)[C@@H](O)CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(N)=O)C(=O)NCCCCNC(N)=N
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NCCCCNC(=N)N)NC(=O)C(CC(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N)O
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](O)CC(=O)N[CH](CCCNC(N)=N)C(=O)N1CCC[CH]1C(N)=O)C(=O)NCCCCNC(N)=N
ACDLabs 12.01O=C(N)C1N(C(=O)C(NC(=O)CC(O)C(=O)NC(C(=O)NCCCCNC(=[N@H])N)CC(C)C)CCCNC(=[N@H])N)CCC1
Name:N~2~-[(3S)-4-({(2R)-1-[(4-carbamimidamidobutyl)amino]-4-methyl-1-oxopentan-2-yl}amino)-3-hydroxy-4-oxobutanoyl]-L-arginyl-L-prolinamide
ZINC: ZINC000263621181
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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