BioLiP Library

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●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●DeepMSA2 ●FASPR ●EM-Refiner ●GPU-I-TASSER

●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 Library

PDB

BioLiP

PDB CCD ID:

AUH

Number of entries in BioLiP:

Chemical formula:

C25 H27 N3 O

InChI:

InChI=1S/C25H27N3O/c1-3-19-8-4-5-9-20(19)21-13-12-18(16-24(21)29-2)17-26-15-14-25-27-22-10-6-7-11-23(22)28-25/h4-13,16,26H,3,14-15,17H2,1-2H3,(H,27,28)

InChIKey:

KSMDWYNAERSPNW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2OC
OpenEye OEToolkits 2.0.6	CCc1ccccc1c2ccc(cc2OC)CNCCc3[nH]c4ccccc4n3

Name:

2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methoxy-phenyl]methyl]ethanamine

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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