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BioLiP

PDB CCD ID: 28W
Number of entries in BioLiP: 2
Chemical formula: C24 H28 Cl N5 O5
InChI: InChI=1S/C24H28ClN5O5/c1-13(2)10-18(22(31)29-34)28-20(23(32)26-12-14-6-4-3-5-7-14)19-16-9-8-15(25)11-17(16)27-21(19)24(33)30-35/h3-9,11,13,18,20,27-28,34-35H,10,12H2,1-2H3,(H,26,32)(H,29,31)(H,30,33)/t18-,20+/m0/s1
InChIKey: VRQFWSWBTGHUMK-AZUAARDMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NO)C(NC(c2c1ccc(Cl)cc1nc2C(=O)NO)C(=O)NCc3ccccc3)CC(C)C
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NO)NC(c1c2ccc(cc2[nH]c1C(=O)NO)Cl)C(=O)NCc3ccccc3
CACTVS 3.385CC(C)C[CH](N[CH](C(=O)NCc1ccccc1)c2c([nH]c3cc(Cl)ccc23)C(=O)NO)C(=O)NO
CACTVS 3.385CC(C)C[C@H](N[C@@H](C(=O)NCc1ccccc1)c2c([nH]c3cc(Cl)ccc23)C(=O)NO)C(=O)NO
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)NO)NC(c1c2ccc(cc2[nH]c1C(=O)NO)Cl)C(=O)NCc3ccccc3
Name:3-[(1R)-2-(benzylamino)-1-{[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl]-6-chloro-N-hydroxy-1H-indole-2-carboxamide
ZINC: ZINC000098208113
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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