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BioLiP

PDB CCD ID: TVA
Number of entries in BioLiP: 0
Chemical formula: C13 H22 N2 O3 S
InChI: InChI=1S/C13H22N2O3S/c1-2-4-11(13(17)18)15-8-12(16)10(14)7-9-5-3-6-19-9/h3,5-6,10-12,15-16H,2,4,7-8,14H2,1H3,(H,17,18)/t10-,11-,12+/m0/s1
InChIKey: SBDMCSLKBJNTHB-SDDRHHMPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC[C@H](NC[C@@H](O)[C@@H](N)Cc1sccc1)C(O)=O
OpenEye OEToolkits 1.9.2CCC[C@@H](C(=O)O)NC[C@H]([C@H](Cc1cccs1)N)O
ACDLabs 12.01O=C(O)C(NCC(O)C(N)Cc1sccc1)CCC
CACTVS 3.385CCC[CH](NC[CH](O)[CH](N)Cc1sccc1)C(O)=O
OpenEye OEToolkits 1.9.2CCCC(C(=O)O)NCC(C(Cc1cccs1)N)O
Name:N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butyl]-L-norvaline
ZINC: ZINC000263621020
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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