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BioLiP

PDB CCD ID: ST7
Number of entries in BioLiP: 1
Chemical formula: C37 H41 N11 O4
InChI: InChI=1S/C37H41N11O4/c1-39-37(51)45-36(38)41-19-10-17-33(35(50)47(23-27-11-4-2-5-12-27)24-28-13-6-3-7-14-28)44-34(49)25-48-30(22-42-46-48)26-52-43-21-29-18-20-40-32-16-9-8-15-31(29)32/h2-9,11-16,18,20-22,33H,10,17,19,23-26H2,1H3,(H,44,49)(H4,38,39,41,45,51)/b43-21+/t33-/m0/s1
InChIKey: YASCYEPUKAYRJI-IPZIAFNWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C(/NCCC[C@@H](C(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)Cn3c(cnn3)CO/N=C/c4ccnc5c4cccc5)\NC(=O)NC
CACTVS 3.385CNC(=O)NC(=N)NCCC[CH](NC(=O)Cn1nncc1CON=Cc2ccnc3ccccc23)C(=O)N(Cc4ccccc4)Cc5ccccc5
ACDLabs 12.01O=C(NC(C(=O)N(Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])NC(=O)NC)Cn3nncc3CO\N=C\c4c5ccccc5ncc4
CACTVS 3.385CNC(=O)NC(=N)NCCC[C@H](NC(=O)Cn1nncc1CO\N=C\c2ccnc3ccccc23)C(=O)N(Cc4ccccc4)Cc5ccccc5
OpenEye OEToolkits 1.7.6CNC(=O)NC(=N)NCCCC(C(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)Cn3c(cnn3)CON=Cc4ccnc5c4cccc5
Name:N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide
ChEMBL: CHEMBL4245260
ZINC: ZINC000098209426
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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