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BioLiP

PDB CCD ID: 5BZ
Number of entries in BioLiP: 6
Chemical formula: C20 H29 B N2 O4
InChI: InChI=1S/C20H29BN2O4/c1-4-5-7-12-19(24)22-17(14-16-10-8-6-9-11-16)20(25)23-18(21(26)27)13-15(2)3/h1,6,8-11,15,17-18,26-27H,5,7,12-14H2,2-3H3,(H,22,24)(H,23,25)/t17-,18-/m0/s1
InChIKey: MJBNWYBMEIYIHG-ROUUACIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC#C)(O)O
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC#C)B(O)O
OpenEye OEToolkits 2.0.5B(C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CCCC#C)(O)O
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CCCC#C)B(O)O
Name:[(1~{R})-1-[[(2~{S})-2-(hex-5-ynoylamino)-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid
ZINC: ZINC000584904810
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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