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BioLiP

PDB CCD ID: 3Y6
Number of entries in BioLiP: 1
Chemical formula: C24 H25 B N4 O9
InChI: InChI=1S/C24H25BN4O9/c1-2-28-10-11-29(22(33)21(28)32)24(36)27-19(15-6-8-17(30)9-7-15)20(31)26-18(25(37)38)13-14-4-3-5-16(12-14)23(34)35/h3-12,18-19,30,37-38H,2,13H2,1H3,(H,26,31)(H,27,36)(H,34,35)/t18-,19+/m0/s1
InChIKey: ALFFAZKBOABSLT-RBUKOAKNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1C=CN(C(=O)N[CH](C(=O)N[CH](Cc2cccc(c2)C(O)=O)B(O)O)c3ccc(O)cc3)C(=O)C1=O
CACTVS 3.385CCN1C=CN(C(=O)N[C@@H](C(=O)N[C@@H](Cc2cccc(c2)C(O)=O)B(O)O)c3ccc(O)cc3)C(=O)C1=O
ACDLabs 12.01O=C3C(=O)N(C=CN3C(=O)NC(c1ccc(O)cc1)C(=O)NC(B(O)O)Cc2cccc(C(=O)O)c2)CC
OpenEye OEToolkits 1.9.2B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)[C@@H](c2ccc(cc2)O)NC(=O)N3C=CN(C(=O)C3=O)CC)(O)O
OpenEye OEToolkits 1.9.2B(C(Cc1cccc(c1)C(=O)O)NC(=O)C(c2ccc(cc2)O)NC(=O)N3C=CN(C(=O)C3=O)CC)(O)O
Name:3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid
ZINC: ZINC000263620239
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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