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BioLiP

PDB CCD ID: QIX
Number of entries in BioLiP: 2
Chemical formula: C25 H34 N8 O6
InChI: InChI=1S/C25H34N8O6/c26-20(34)13-30-22(36)14-31-24(38)19(6-3-9-29-25(27)28)32-23(37)18(12-21(35)33-39)11-15-7-8-16-4-1-2-5-17(16)10-15/h1-2,4-5,7-8,10,18-19,39H,3,6,9,11-14H2,(H2,26,34)(H,30,36)(H,31,38)(H,32,37)(H,33,35)(H4,27,28,29)/t18-,19+/m1/s1
InChIKey: NINUSDCYEXCHSI-MOPGFXCFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(=O)NCC(=O)NCC(=O)N)NC(=O)C(Cc1ccc2ccccc2c1)CC(=O)NO
CACTVS 3.341NC(=N)NCCC[CH](NC(=O)[CH](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)NCC(=O)NCC(N)=O
CACTVS 3.341NC(=N)NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)NCC(=O)NCC(N)=O
ACDLabs 10.04O=C(N)CNC(=O)CNC(=O)C(NC(=O)C(CC(=O)NO)Cc2ccc1c(cccc1)c2)CCCNC(=[N@H])N
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCCC[C@@H](C(=O)NCC(=O)NCC(=O)N)NC(=O)[C@H](Cc1ccc2ccccc2c1)CC(=O)NO
Name:N~2~-[(2R)-4-(HYDROXYAMINO)-2-(2-NAPHTHYLMETHYL)-4-OXOBUTANOYL]-L-ARGINYLGLYCYLGLYCINAMIDE
ZINC: ZINC000058638501
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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