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BioLiP

PDB CCD ID: T29
Number of entries in BioLiP: 1
Chemical formula: C22 H34 B N5 O5 S
InChI: InChI=1S/C22H34BN5O5S/c1-2-19(29)26-16(14-15-8-4-3-5-9-15)21(31)28-12-6-10-17(28)20(30)27-18(23(32)33)11-7-13-34-22(24)25/h3-5,8-9,16-18,32-33H,2,6-7,10-14H2,1H3,(H3,24,25)(H,26,29)(H,27,30)/t16-,17+,18+/m1/s1
InChIKey: IRTXHWTZQUYIAV-SQNIBIBYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0B(C(CCCSC(=N)N)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)CC)(O)O
OpenEye OEToolkits 1.5.0B([C@H](CCCSC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)CC)(O)O
CACTVS 3.341CCC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCSC(N)=N)B(O)O
CACTVS 3.341CCC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCSC(N)=N)B(O)O
ACDLabs 10.04O=C(NC(B(O)O)CCCSC(=[N@H])N)C2N(C(=O)C(NC(=O)CC)Cc1ccccc1)CCC2
Name:TRI166 (BIFUNCTIONAL BORONATE INHIBITOR)
ZINC: ZINC000195751183
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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