BioLiP

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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 ●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

PDB

BioLiP

PDB CCD ID:

UJ5

Number of entries in BioLiP:

Chemical formula:

C19 H20 N2 O3

InChI:

InChI=1S/C19H20N2O3/c1-11(2)12-4-6-13(7-5-12)17(24-3)18-20-15-9-8-14(19(22)23)10-16(15)21-18/h4-11,17H,1-3H3,(H,20,21)(H,22,23)/t17-/m0/s1

InChIKey:

PVZNGPPPFPTWEL-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)c1ccc(cc1)C(c2[nH]c3cc(ccc3n2)C(=O)O)OC
CACTVS 3.385	CO[CH](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)C(C)C
CACTVS 3.385	CO[C@H](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)c1ccc(cc1)[C@@H](c2[nH]c3cc(ccc3n2)C(=O)O)OC

Name:

2-[(~{S})-methoxy-(4-propan-2-ylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid

ChEMBL:

CHEMBL5086911

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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