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BioLiP

PDB CCD ID: 281
Number of entries in BioLiP: 1
Chemical formula: C20 H25 N4 O6 P S2
InChI: InChI=1S/C20H25N4O6PS2/c1-12(2)19(24-33(29,30)17-8-4-7-16-18(17)23-32-22-16)31(27,28)11-15(20(25)26)14-6-3-5-13(9-14)10-21/h3-9,12,15,19,24H,10-11,21H2,1-2H3,(H,25,26)(H,27,28)/t15-,19+/m0/s1
InChIKey: JQWWNMPDAALMKI-HNAYVOBHSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(c1cccc(c1)CN)CP(=O)(O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@H](NS(=O)(=O)c1cccc2c1nsn2)[P@](=O)(C[C@@H](c3cccc(c3)CN)C(=O)O)O
CACTVS 3.341CC(C)[CH](N[S](=O)(=O)c1cccc2nsnc12)[P](O)(=O)C[CH](C(O)=O)c3cccc(CN)c3
CACTVS 3.341CC(C)[C@H](N[S](=O)(=O)c1cccc2nsnc12)[P@](O)(=O)C[C@H](C(O)=O)c3cccc(CN)c3
OpenEye OEToolkits 1.5.0CC(C)C(NS(=O)(=O)c1cccc2c1nsn2)P(=O)(CC(c3cccc(c3)CN)C(=O)O)O
Name:(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(S)-{(1R)-1-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORYL]PROPANOIC ACID
ZINC: ZINC000016052383
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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