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BioLiP

PDB CCD ID: BAT
Number of entries in BioLiP: 17
Chemical formula: C23 H31 N3 O4 S2
InChI: InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
InChIKey: XFILPEOLDIKJHX-QYZOEREBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(C(CSc1cccs1)C(=O)NO)C(=O)NC(Cc2ccccc2)C(=O)NC
OpenEye OEToolkits 1.5.0CC(C)C[C@H]([C@H](CSc1cccs1)C(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC
CACTVS 3.341CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc2sccc2)C(=O)NO
ACDLabs 10.04O=C(NC)C(NC(=O)C(C(C(=O)NO)CSc1sccc1)CC(C)C)Cc2ccccc2
CACTVS 3.341CNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)[CH](CSc2sccc2)C(=O)NO
Name:4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE;
BATIMASTAT;
BB94
ChEMBL: CHEMBL279786
DrugBank: DB03880
ZINC: ZINC000003789788
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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