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:

8IV

Number of entries in BioLiP:

Chemical formula:

C24 H32 N2 O2

InChI:

InChI=1S/C24H32N2O2/c27-22(17-25-16-19-10-4-1-5-11-19)18-26-24(28)23(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h2-3,6-9,12-15,19,22-23,25,27H,1,4-5,10-11,16-18H2,(H,26,28)/t22-/m1/s1

InChIKey:

FUOOCCYGXAKPCY-JOCHJYFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(c2ccccc2)C(=O)NCC(CNCC3CCCCC3)O
CACTVS 3.385	O[CH](CNCC1CCCCC1)CNC(=O)C(c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(c2ccccc2)C(=O)NC[C@@H](CNCC3CCCCC3)O
CACTVS 3.385	O[C@H](CNCC1CCCCC1)CNC(=O)C(c2ccccc2)c3ccccc3

Name:

N-[(2R)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-2,2-diphenyl-ethanamide;
N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide

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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