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BioLiP

PDB CCD ID: LKS
Number of entries in BioLiP: 1
Chemical formula: C14 H20 N2 O4 S
InChI: InChI=1S/C14H20N2O4S/c15-10(6-8-4-2-1-3-5-8)16-14-13(20)12(19)11(18)9(7-17)21-14/h1-5,9,11-14,17-20H,6-7H2,(H2,15,16)/t9-,11-,12+,13+,14+/m1/s1
InChIKey: WKJQYOUTPMBFSL-CYDRSHDDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[C@H]1S[C@H](NC(=N)Cc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04[N@H]=C(NC1SC(C(O)C(O)C1O)CO)Cc2ccccc2
CACTVS 3.341OC[CH]1S[CH](NC(=N)Cc2ccccc2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0[H]/N=C(/Cc1ccccc1)\N[C@@H]2[C@H]([C@H]([C@@H]([C@H](S2)CO)O)O)O
OpenEye OEToolkits 1.5.0[H]N=C(Cc1ccccc1)NC2C(C(C(C(S2)CO)O)O)O
Name:N-[(1Z)-2-phenylethanimidoyl]-5-thio-alpha-D-mannopyranosylamine;
N-(1-IMINIO-2-PHENYLETHYL)-5-THIOHEXOPYRANOSYLAMINE BROMIDE;
2-C-PHENYL-N-(5-THIO-A/B-D-MANNOPYRANOSYL)ACETAMIDINIUM;
N-[(1Z)-2-phenylethanimidoyl]-5-thio-alpha-D-mannosylamine;
N-[(1Z)-2-phenylethanimidoyl]-5-thio-D-mannosylamine;
N-[(1Z)-2-phenylethanimidoyl]-5-thio-mannosylamine
ZINC: ZINC000006578984
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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