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BioLiP

PDB CCD ID: FK4
Number of entries in BioLiP: 1
Chemical formula: C16 H26 N3 O7 P S
InChI: InChI=1S/C16H26N3O7PS/c1-16(2,10-26-27(24)25)13(21)14(22)19-7-5-12(20)18-8-9-28-15(23)11-4-3-6-17-11/h3-4,6,13,17,21,27H,5,7-10H2,1-2H3,(H,18,20)(H,19,22)(H,24,25)/t13-/m0/s1
InChIKey: IYPOXHCBZKSEJQ-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OP(OCC(C)(C)C(O)C(NCCC(=O)NCCSC(=O)c1cccn1)=O)=O
OpenEye OEToolkits 2.0.6CC(C)(COP(=O)O)C(C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1)O
OpenEye OEToolkits 2.0.6CC(C)(COP(=O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1)O
CACTVS 3.385CC(C)(CO[PH](O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1[nH]ccc1
CACTVS 3.385CC(C)(CO[PH](O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1[nH]ccc1
Name:S-[2-({N-[(2R)-2-hydroxy-4-{[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] 1H-pyrrole-2-carbothioate
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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