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BioLiP

PDB CCD ID: NHX
Number of entries in BioLiP: 3
Chemical formula: C24 H32 N4 O5
InChI: InChI=1S/C24H32N4O5/c1-14(2)10-19(13-21(29)28-33)23(31)27-20(24(32)26-15(3)22(25)30)12-16-8-9-17-6-4-5-7-18(17)11-16/h4-9,11,14-15,19-20,33H,10,12-13H2,1-3H3,(H2,25,30)(H,26,32)(H,27,31)(H,28,29)/t15-,19+,20-/m0/s1
InChIKey: CRCPLBFLOSEABN-BEVDRBHNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(N)=O
OpenEye OEToolkits 1.7.0C[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(C)C)CC(=O)NO
CACTVS 3.352CC(C)C[CH](CC(=O)NO)C(=O)N[CH](Cc1ccc2ccccc2c1)C(=O)N[CH](C)C(N)=O
OpenEye OEToolkits 1.7.0CC(C)CC(CC(=O)NO)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(C)C(=O)N
Name:N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-naphthalen-2-yl-L-alanyl-L-alaninamide
ChEMBL: CHEMBL1234732
ZINC: ZINC000003786507
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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