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BioLiP

PDB CCD ID: KKA
Number of entries in BioLiP: 1
Chemical formula: C10 H18 N2 O5 S
InChI: InChI=1S/C10H18N2O5S/c11-6(9(14)15)2-1-3-8(13)12-7(4-5-18)10(16)17/h6-7,18H,1-5,11H2,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1
InChIKey: SDIJIFRHLPSENI-BQBZGAKWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[C@@H](CCCC(=O)N[C@@H](CCS)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(C[C@@H](C(=O)O)N)CC(=O)N[C@@H](CCS)C(=O)O
OpenEye OEToolkits 1.7.6C(CC(C(=O)O)N)CC(=O)NC(CCS)C(=O)O
ACDLabs 12.01O=C(NC(C(=O)O)CCS)CCCC(C(=O)O)N
CACTVS 3.370N[CH](CCCC(=O)N[CH](CCS)C(O)=O)C(O)=O
Name:(2S)-2-azanyl-6-oxidanylidene-6-[[(2S)-1-oxidanyl-1-oxidanylidene-4-sulfanyl-butan-2-yl]amino]hexanoic acid
ZINC: ZINC000098209082
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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