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BioLiP

PDB CCD ID: UKS
Number of entries in BioLiP: 2
Chemical formula: C20 H27 B N4 O4
InChI: InChI=1S/C20H27BN4O4/c1-2-7-16(24-20(27)17-14-22-12-13-23-17)19(26)25-18(21(28)29)11-6-10-15-8-4-3-5-9-15/h3-5,8-9,12-14,16,18,28-29H,2,6-7,10-11H2,1H3,(H,24,27)(H,25,26)/t16-,18+/m1/s1
InChIKey: KSQVGVMZECCPAT-AEFFLSMTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CCCc2ccccc2)B(O)O
OpenEye OEToolkits 2.0.7B([C@H](CCCc1ccccc1)NC(=O)[C@@H](CCC)NC(=O)c2cnccn2)(O)O
CACTVS 3.385CCC[CH](NC(=O)c1cnccn1)C(=O)N[CH](CCCc2ccccc2)B(O)O
OpenEye OEToolkits 2.0.7B(C(CCCc1ccccc1)NC(=O)C(CCC)NC(=O)c2cnccn2)(O)O
ACDLabs 12.01C(CCC)(NC(c1cnccn1)=O)C(=O)NC(B(O)O)CCCc2ccccc2
Name:[(1R)-4-phenyl-1-{[N-(pyrazine-2-carbonyl)-D-norvalyl]amino}butyl]boronic acid
ChEMBL: CHEMBL4876525
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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