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BioLiP

PDB CCD ID: DP7
Number of entries in BioLiP: 1
Chemical formula: C21 H33 B N6 O5
InChI: InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
InChIKey: FXFYPTZERULUBS-SQNIBIBYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCCC[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C
ACDLabs 10.04O=C(NC(B(O)O)CCCNC(=[N@H])N)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(B(O)O)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C
CACTVS 3.341CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)B(O)O
CACTVS 3.341CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=N)B(O)O
Name:AC-(D)PHE-PRO-BOROARG-OH
ChEMBL: CHEMBL290376
ZINC: ZINC000169746432
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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