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BioLiP

PDB CCD ID: HJ3
Number of entries in BioLiP: 1
Chemical formula: C15 H25 N3 O6 S
InChI: InChI=1S/C15H25N3O6S/c1-15(2)11(14(23)24)18-12(25-15)9(7-19)17-10(20)6-4-3-5-8(16)13(21)22/h7-9,11-12,18H,3-6,16H2,1-2H3,(H,17,20)(H,21,22)(H,23,24)/t8-,9+,11-,12+/m0/s1
InChIKey: AEEFBHZTXIEBJN-BSJXLVFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCCC[C@H](N)C(O)=O)C=O
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C=O)NC(=O)CCCCC(C(=O)O)N)C(=O)O)C
CACTVS 3.341CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)CCCC[CH](N)C(O)=O)C=O
ACDLabs 10.04O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)CCCCC(C(=O)O)N
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)CCCC[C@@H](C(=O)O)N)C(=O)O)C
Name:(2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
ZINC: ZINC000058650060
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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