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BioLiP

PDB CCD ID: L98
Number of entries in BioLiP: 3
Chemical formula: C10 H13 N3 O2 S
InChI: InChI=1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1
InChIKey: YHBCRXAIIVZWEW-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=N)Nc1cccc(c1)[C@@H](CS)C(O)=O
ACDLabs 10.04O=C(O)C(c1cc(NC(=[N@H])N)ccc1)CS
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=N)N)[C@@H](CS)C(=O)O
CACTVS 3.341NC(=N)Nc1cccc(c1)[CH](CS)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=N)N)C(CS)C(=O)O
Name:(2R)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-SULFANYLPROPANOIC ACID;
2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID
DrugBank: DB04723
ZINC: ZINC000016051731
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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