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BioLiP Library

PDB CCD ID: 6RA
Number of entries in BioLiP: 4
Chemical formula: C17 H17 N3
InChI: InChI=1S/C17H17N3/c1-2-8-13-12(6-1)7-5-11-14(13)18-17-19-15-9-3-4-10-16(15)20-17/h1-4,6,8-10,14H,5,7,11H2,(H2,18,19,20)/t14-/m1/s1
InChIKey: XZIZUQSOFMLIIR-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C1C[CH](Nc2[nH]c3ccccc3n2)c4ccccc4C1
CACTVS 3.385C1C[C@@H](Nc2[nH]c3ccccc3n2)c4ccccc4C1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCCC2Nc3[nH]c4ccccc4n3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCC[C@H]2Nc3[nH]c4ccccc4n3
ACDLabs 12.01c1cccc2[NH]c(nc12)NC1CCCc2ccccc21
Name:N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-amine
ChEMBL: CHEMBL510780
DrugBank: DB16897
ZINC: ZINC000026440248
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)(download the PDF file).
  • 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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