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BioLiP

PDB CCD ID: 0D3
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N3 O3 S
InChI: InChI=1S/C15H21N3O3S/c1-10(14(20)17-8-13(16)19)18-15(21)12(9-22)7-11-5-3-2-4-6-11/h2-6,10,12,22H,7-9H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,12+/m0/s1
InChIKey: AUJQAKJLNYFOHT-CMPLNLGQSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N)CNC(=O)C(NC(=O)C(CS)Cc1ccccc1)C
CACTVS 3.352C[CH](NC(=O)[CH](CS)Cc1ccccc1)C(=O)NCC(N)=O
CACTVS 3.352C[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)NCC(N)=O
Name:N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinamide
ChEMBL: CHEMBL2372446
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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