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BioLiP Library

PDB CCD ID: BBC
Number of entries in BioLiP: 0
Chemical formula: C7 H16 N2 O2 S
InChI: InChI=1S/C7H16N2O2S/c8-3-1-2-4-12(11)6-7(9)5-10/h9-10H,1-6,8H2/b9-7+/t12-/m0/s1
InChIKey: VUEASHHOUFPCLO-CRALRDPISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCCC[S](=O)CC(=N)CO
OpenEye OEToolkits 1.7.5C(CCS(=O)CC(=N)CO)CN
CACTVS 3.385NCCCC[S@](=O)CC(=N)CO
ACDLabs 10.04O=S(CC(=[N@H])CO)CCCCN
OpenEye OEToolkits 1.7.5[H]/N=C(\CO)/C[S@@](=O)CCCCN
Name:3-[(4-AMINOBUTYL)SULFINYL]-2-IMINOPROPAN-1-OL
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)(download the PDF file).
  • 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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