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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: ADH
Number of entries in BioLiP: 4
Chemical formula: C7 H13 N O3
InChI: InChI=1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m0/s1
InChIKey: BMZJPVSGERKRHP-ACZMJKKPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[C@H]1C=C(CO)C[C@H](O)[C@H]1O
CACTVS 3.341N[CH]1C=C(CO)C[CH](O)[CH]1O
ACDLabs 10.04OC1CC(=CC(N)C1O)CO
OpenEye OEToolkits 1.5.0C1C(C(C(C=C1CO)N)O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@H](C=C1CO)N)O)O
Name:1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHYL CYCLOHEX-5-ENE
DrugBank: DB01789
ZINC: ZINC000033821184

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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