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:

A1D5N

Number of entries in BioLiP:

Chemical formula:

C25 H33 N3 O3 S

InChI:

InChI=1S/C25H33N3O3S/c1-5-19(6-2)28-22-10-9-17(25(31)26-18(12-16(3)4)14-24(29)30)13-21(22)27-23(28)15-20-8-7-11-32-20/h7-11,13,16,18-19H,5-6,12,14-15H2,1-4H3,(H,26,31)(H,29,30)/t18-/m0/s1

InChIKey:

VCQKKZXFASLXAH-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(CC)n1c2ccc(cc2nc1Cc3cccs3)C(=O)NC(CC(C)C)CC(=O)O
OpenEye OEToolkits 2.0.7	CCC(CC)n1c2ccc(cc2nc1Cc3cccs3)C(=O)N[C@@H](CC(C)C)CC(=O)O
CACTVS 3.385	CCC(CC)n1c(Cc2sccc2)nc3cc(ccc13)C(=O)N[CH](CC(C)C)CC(O)=O
CACTVS 3.385	CCC(CC)n1c(Cc2sccc2)nc3cc(ccc13)C(=O)N[C@@H](CC(C)C)CC(O)=O

Name:

(3~{S})-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]carbonylamino]hexanoic acid;
CMF019

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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