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BioLiP

PDB CCD ID: YQP
Number of entries in BioLiP: 4
Chemical formula: C14 H21 N3 O7 S
InChI: InChI=1S/C14H21N3O7S/c1-25(5-3-7(15)13(21)22)6-8-10(19)11(20)12(24-8)17-4-2-9(18)16-14(17)23/h2,4,7-8,10-12,19-20H,1,3,5-6,15H2,(H,21,22)(H,16,18,23)/t7-,8+,10+,11+,12+,25-/m0/s1
InChIKey: HBPDMWXHIXRRKQ-GGUSWIIGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CC[S](=C)C[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O)C(O)=O
OpenEye OEToolkits 2.0.7C=S(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O
CACTVS 3.385N[C@@H](CC[S](=C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O)C(O)=O
ACDLabs 12.01O=C(O)C(N)CCS(=C)CC1OC(N2C=CC(=O)NC2=O)C(O)C1O
OpenEye OEToolkits 2.0.7C=S(CCC(C(=O)O)N)CC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O
Name:(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-$l^{3}-sulfanyl]butanoic 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).
  • 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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