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BioLiP

PDB CCD ID: TZ8
Number of entries in BioLiP: 4
Chemical formula: C17 H30 N4 O6 S2
InChI: InChI=1S/C17H30N4O6S2/c1-2-3-4-5-8-19-17(28)29-10-12(15(25)20-9-14(23)24)21-13(22)7-6-11(18)16(26)27/h11-12H,2-10,18H2,1H3,(H,19,28)(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t11-,12+/m1/s1
InChIKey: XOLGYJMCQDFBBU-NEPJUHHUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCNC(=S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
CACTVS 3.385CCCCCCNC(=S)SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O
CACTVS 3.385CCCCCCNC(=S)SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
OpenEye OEToolkits 2.0.7CCCCCCNC(=S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N
Name:(2~{R})-2-azanyl-5-[[(2~{R})-3-(hexylcarbamothioylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
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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