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BioLiP

PDB CCD ID: 36D
Number of entries in BioLiP: 0
Chemical formula: C13 H20 N2 O4 S
InChI: InChI=1S/C13H20N2O4S/c1-2-4-10(13(18)19)15-12(17)11(16)9(14)7-8-5-3-6-20-8/h3,5-6,9-11,16H,2,4,7,14H2,1H3,(H,15,17)(H,18,19)/t9-,10-,11+/m0/s1
InChIKey: JIAWDFUANYGAGK-GARJFASQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCC(C(=O)O)NC(=O)C(C(Cc1cccs1)N)O
CACTVS 3.385CCC[C@H](NC(=O)[C@H](O)[C@@H](N)Cc1sccc1)C(O)=O
OpenEye OEToolkits 1.9.2CCC[C@@H](C(=O)O)NC(=O)[C@@H]([C@H](Cc1cccs1)N)O
CACTVS 3.385CCC[CH](NC(=O)[CH](O)[CH](N)Cc1sccc1)C(O)=O
ACDLabs 12.01O=C(O)C(NC(=O)C(O)C(N)Cc1sccc1)CCC
Name:N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butanoyl]-L-norvaline
ZINC: ZINC000263620605
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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