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BioLiP

PDB CCD ID: 0QI
Number of entries in BioLiP: 2
Chemical formula: C17 H25 N O4 S
InChI: InChI=1S/C17H25NO4S/c1-11(2)8-13(10-23)16(19)18-15(17(20)21)9-12-4-6-14(22-3)7-5-12/h4-7,11,13,15,23H,8-10H2,1-3H3,(H,18,19)(H,20,21)/t13-,15+/m1/s1
InChIKey: PRPWYZNFKBFGFI-HIFRSBDPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc(C[C@H](NC(=O)[C@@H](CS)CC(C)C)C(O)=O)cc1
ACDLabs 12.01O=C(O)C(NC(=O)C(CC(C)C)CS)Cc1ccc(OC)cc1
OpenEye OEToolkits 1.7.0CC(C)CC(CS)C(=O)NC(Cc1ccc(cc1)OC)C(=O)O
CACTVS 3.370COc1ccc(C[CH](NC(=O)[CH](CS)CC(C)C)C(O)=O)cc1
OpenEye OEToolkits 1.7.0CC(C)C[C@H](CS)C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)O
Name:O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine
ZINC: ZINC000098207849
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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