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BioLiP

PDB CCD ID: VDW
Number of entries in BioLiP: 2
Chemical formula: C10 H18 N3 O6 S
InChI: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p+1/t5-,6-/m0/s1
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)[NH3+]
CACTVS 3.385[NH3+][CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)[NH3+]
Name:[(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium
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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