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BioLiP

PDB CCD ID: L06
Number of entries in BioLiP: 3
Chemical formula: C7 H15 N3 O2 S
InChI: InChI=1S/C7H15N3O2S/c8-7(9)10-3-1-2-5(4-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)/t5-/m0/s1
InChIKey: JOVIPJZDTSYNNW-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(CCCNC(=[N@H])N)CS
OpenEye OEToolkits 1.5.0C(C[C@@H](CS)C(=O)O)CNC(=N)N
CACTVS 3.341NC(=N)NCCC[C@@H](CS)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(CS)C(=O)O)CNC(=N)N
CACTVS 3.341NC(=N)NCCC[CH](CS)C(O)=O
Name:5-{[AMINO(IMINO)METHYL]AMINO}-2-(SULFANYLMETHYL)PENTANOIC 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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