SEQ2FUN

BioLiP

PDB CCD ID: CZ7
Number of entries in BioLiP: 1
Chemical formula: C16 H19 B N4 O7
InChI: InChI=1S/C16H19BN4O7/c1-2-20-7-8-21(15(25)14(20)24)16(26)19-12(13(23)18-9-17(27)28)10-3-5-11(22)6-4-10/h3-8,12,22,27-28H,2,9H2,1H3,(H,18,23)(H,19,26)/t12-/m1/s1
InChIKey: VFZCHJQIIUDDPB-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCN1C=CN(C(=O)N[CH](C(=O)NCB(O)O)c2ccc(O)cc2)C(=O)C1=O
CACTVS 3.370CCN1C=CN(C(=O)N[C@@H](C(=O)NCB(O)O)c2ccc(O)cc2)C(=O)C1=O
OpenEye OEToolkits 1.7.0B(CNC(=O)[C@@H](c1ccc(cc1)O)NC(=O)N2C=CN(C(=O)C2=O)CC)(O)O
OpenEye OEToolkits 1.7.0B(CNC(=O)C(c1ccc(cc1)O)NC(=O)N2C=CN(C(=O)C2=O)CC)(O)O
ACDLabs 12.01O=C2C(=O)N(C=CN2C(=O)NC(c1ccc(O)cc1)C(=O)NCB(O)O)CC
Name:({[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl)boronic acid
ZINC: ZINC000198032142
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).