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BioLiP

PDB CCD ID: A1BJC
Number of entries in BioLiP: 1
Chemical formula: C24 H26 B N4 O11 P
InChI: InChI=1S/C24H26BN4O11P/c1-2-28-10-11-29(22(32)21(28)31)24(35)27-18(13-6-8-15(9-7-13)41(37,38)39)20(30)26-17-12-14-4-3-5-16(23(33)34)19(14)40-25(17)36/h3-9,17-18,36H,2,10-12H2,1H3,(H,26,30)(H,27,35)(H,33,34)(H2,37,38,39)/t17-,18+/m0/s1
InChIKey: XZMSMKVMMWSBQP-ZWKOTPCHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)[C@@H](c3ccc(cc3)P(=O)(O)O)NC(=O)N4CCN(C(=O)C4=O)CC)O
CACTVS 3.385CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3cccc(C(O)=O)c3OB2O)c4ccc(cc4)[P](O)(O)=O)C(=O)C1=O
CACTVS 3.385CCN1CCN(C(=O)N[CH](C(=O)N[CH]2Cc3cccc(C(O)=O)c3OB2O)c4ccc(cc4)[P](O)(O)=O)C(=O)C1=O
ACDLabs 14.52O=P(O)(O)c1ccc(cc1)C(NC(=O)N1CCN(CC)C(=O)C1=O)C(=O)NC1Cc2cccc(c2OB1O)C(=O)O
OpenEye OEToolkits 3.1.0.0B1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)C(c3ccc(cc3)P(=O)(O)O)NC(=O)N4CCN(C(=O)C4=O)CC)O
Name:(3R)-3-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino}-2-hydroxy-3,4-dihydro-2H-1,2-benzoxaborinine-8-carboxylic acid
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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