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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: M1C
Number of entries in BioLiP: 1
Chemical formula: C10 H22 N2 O2
InChI: InChI=1S/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/t9-/m0/s1
InChIKey: AYBDGNNJGBFOBQ-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC(C(CNC1CC1)(O)O)N
CACTVS 3.341CCCC[CH](N)C(O)(O)CNC1CC1
CACTVS 3.341CCCC[C@H](N)C(O)(O)CNC1CC1
ACDLabs 10.04OC(O)(C(N)CCCC)CNC1CC1
OpenEye OEToolkits 1.5.0CCCC[C@@H](C(CNC1CC1)(O)O)N
Name:(3S)-3-AMINO-1-(CYCLOPROPYLAMINO)HEPTANE-2,2-DIOL
DrugBank: DB02408
ZINC: ZINC000006379527

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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