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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: E09
Number of entries in BioLiP: 8
Chemical formula: C15 H18 N2 O4
InChI: InChI=1S/C15H18N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h7,18-19H,2-6,8H2,1H3
InChIKey: JCCDRCRHGKFTQS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C2c1n(c(c(c1C(=O)C(=C2)N3CC3)CO)CCCO)C
OpenEye OEToolkits 1.5.0Cn1c(c(c2c1C(=O)C=C(C2=O)N3CC3)CO)CCCO
CACTVS 3.341Cn1c(CCCO)c(CO)c2C(=O)C(=CC(=O)c12)N3CC3
Name:3-HYDROXYMETHYL-5-AZIRIDINYL-1METHYL-2-[1H-INDOLE-4,7-DIONE]-PROPANOL
DrugBank: DB02395
ZINC: ZINC000005783546

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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