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BioLiP

PDB CCD ID: M2W
Number of entries in BioLiP: 1
Chemical formula: C14 H25 N3 O7 S
InChI: InChI=1S/C14H25N3O7S/c1-7(24-2)11(14(22)23)17-12(19)9(6-25)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,25H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t7-,8-,9-,11+/m0/s1
InChIKey: LVCFAJQOVSJZGP-FTYOSLGDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[CH](C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2CC(C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N)OC
OpenEye OEToolkits 1.9.2C[C@@H]([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N)OC
ACDLabs 12.01O=C(NC(C(=O)O)C(OC)C)C(NC(=O)CCCC(C(=O)O)N)CS
CACTVS 3.385CO[C@@H](C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
Name:DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-O-METHYL-D-THREONINE
ZINC: ZINC000034114096
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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