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BioLiP

PDB CCD ID: DIQ
Number of entries in BioLiP: 3
Chemical formula: C11 H19 N O2
InChI: InChI=1S/C11H19NO2/c1-12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h8-10H,2-7H2,1H3,(H,13,14)/t8-,9+,10-/m0/s1
InChIKey: YKQLYDHGCIEUMU-AEJSXWLSSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C2N(CC1CCCCC1C2)C
OpenEye OEToolkits 1.5.0C[N@@]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)O
CACTVS 3.341CN1C[C@H]2CCCC[C@H]2C[C@H]1C(O)=O
CACTVS 3.341CN1C[CH]2CCCC[CH]2C[CH]1C(O)=O
OpenEye OEToolkits 1.5.0CN1CC2CCCCC2CC1C(=O)O
Name:2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID
ZINC: ZINC000033821272
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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