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BioLiP

PDB CCD ID: S2C
Number of entries in BioLiP: 21
Chemical formula: C5 H13 B N O5 S
InChI: InChI=1S/C5H13BNO5S/c7-4(5(8)9)3-13-2-1-6(10,11)12/h4,10-12H,1-3,7H2,(H,8,9)/q-1/t4-/m0/s1
InChIKey: XLVRIIJULVQAMP-BYPYZUCNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[C@@H](CSCC[B-](O)(O)O)C(O)=O
ACDLabs 12.01O=C(O)C(N)CSCC[B-](O)(O)O
OpenEye OEToolkits 1.7.0[B-](CCSCC(C(=O)O)N)(O)(O)O
OpenEye OEToolkits 1.7.0[B-](CCSC[C@@H](C(=O)O)N)(O)(O)O
CACTVS 3.370N[CH](CSCC[B-](O)(O)O)C(O)=O
Name:S-2-(BORONOETHYL)-L-CYSTEINE
DrugBank: DB03731
ZINC: ZINC000195757320
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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