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BioLiP

PDB CCD ID: DI5
Number of entries in BioLiP: 1
Chemical formula: C20 H31 B N4 O5
InChI: InChI=1S/C20H31BN4O5/c1-14(26)23-16(13-15-7-3-2-4-8-15)20(28)25-12-6-9-17(25)19(27)24-18(21(29)30)10-5-11-22/h2-4,7-8,16-18,29-30H,5-6,9-13,22H2,1H3,(H,23,26)(H,24,27)/t16-,17+,18+/m1/s1
InChIKey: YKWKWNKWBGQECF-SQNIBIBYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC(B(O)O)CCCN)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2
CACTVS 3.341CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCN)B(O)O
OpenEye OEToolkits 1.5.0B([C@H](CCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C)(O)O
CACTVS 3.341CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)B(O)O
OpenEye OEToolkits 1.5.0B(C(CCCN)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C)(O)O
Name:AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH
DrugBank: DB07660
ZINC: ZINC000169748503
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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