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BioLiP

PDB CCD ID: SXR
Number of entries in BioLiP: 1
Chemical formula: C22 H35 N2 O7 P S
InChI: InChI=1S/C22H35N2O7PS/c1-22(2,16-31-32(29)30)20(27)21(28)24-12-10-19(26)23-13-15-33-14-11-18(25)9-8-17-6-4-3-5-7-17/h3-7,20,27,29-30H,8-16H2,1-2H3,(H,23,26)(H,24,28)/t20-/m1/s1
InChIKey: FUUCQARVEOTYOO-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(COP(O)O)[CH](O)C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1
OpenEye OEToolkits 1.7.6CC(C)(COP(O)O)C(C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1)O
OpenEye OEToolkits 1.7.6CC(C)(COP(O)O)[C@@H](C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1)O
CACTVS 3.385CC(C)(COP(O)O)[C@H](O)C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1
ACDLabs 12.01O=C(NCCC(=O)NCCSCCC(=O)CCc1ccccc1)C(O)C(C)(C)COP(O)O
Name:N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide
ZINC: ZINC000263620442
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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