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BioLiP

PDB CCD ID: P9H
Number of entries in BioLiP: 4
Chemical formula: C19 H25 N3 O7 S
InChI: InChI=1S/C19H25N3O7S/c20-13(19(28)29)6-7-16(24)22-14(18(27)21-10-17(25)26)11-30-15(8-9-23)12-4-2-1-3-5-12/h1-5,9,13-15H,6-8,10-11,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/t13-,14-,15+/m0/s1
InChIKey: OOFSDLPAAPKBNR-SOUVJXGZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H](CC=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
CACTVS 3.385N[CH](CCC(=O)N[CH](CS[CH](CC=O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(CC=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
CACTVS 3.385N[C@@H](CCC(=O)N[C@@H](CS[C@H](CC=O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
Name:(2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[(1~{R})-3-oxidanylidene-1-phenyl-propyl]sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid;
Glutathionyl-cinnamaldehyde
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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