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BioLiP

PDB CCD ID: TI1
Number of entries in BioLiP: 2
Chemical formula: C19 H28 N2 O4 S
InChI: InChI=1S/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1
InChIKey: GOIYKVXXGCPHQU-BPUTZDHNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCC[CH](S)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](C)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)C(NC(=O)C(S)CCCCC)Cc1ccccc1)C
OpenEye OEToolkits 1.5.0CCCCCC(C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)O)S
OpenEye OEToolkits 1.5.0CCCCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)S
CACTVS 3.341CCCCC[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(O)=O
Name:[2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA
DrugBank: DB02597
ZINC: ZINC000006352218
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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