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BioLiP

PDB CCD ID: CDT
Number of entries in BioLiP: 3
Chemical formula: C6 H12 N2 O3 S
InChI: InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1
InChIKey: DEWDMTSMCKXBNP-SCSAIBSYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC(C(=O)O)CCSC)N
OpenEye OEToolkits 1.5.0CSCCC(C(=O)O)NC(=O)N
OpenEye OEToolkits 1.5.0CSCC[C@H](C(=O)O)NC(=O)N
CACTVS 3.341CSCC[C@@H](NC(N)=O)C(O)=O
CACTVS 3.341CSCC[CH](NC(N)=O)C(O)=O
Name:4-METHYLSULFANYL-2-UREIDO-BUTYRIC ACID;
N-CARBAMYL-D-METHIONINE
DrugBank: DB03364
ZINC: ZINC000002087309
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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