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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: D7V
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N O
InChI: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
InChIKey: ODQWQRRAPPTVAG-BOPFTXTBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CN(C)CCC=C1c2ccccc2COc3c1cccc3
ACDLabs 12.01O3c1ccccc1/C(c2c(cccc2)C3)=C\CCN(C)C
CACTVS 3.370CN(C)CCC=C1c2ccccc2COc3ccccc13
CACTVS 3.370CN(C)CC\C=C1\c2ccccc2COc3ccccc13
OpenEye OEToolkits 1.7.2CN(C)CC/C=C\1/c2ccccc2COc3c1cccc3
Name:(3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
ChEMBL: CHEMBL101740
DrugBank: DB14750
ZINC: ZINC000000001148

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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