BioLiP

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●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:

LBB

Number of entries in BioLiP:

Chemical formula:

C29 H35 N5 O3

InChI:

InChI=1S/C29H35N5O3/c1-19-12-14-22(28(36)32-24(27(30)35)15-13-21-9-4-3-5-10-21)16-25(19)33-29(37)23-17-31-34(18-23)26-11-7-6-8-20(26)2/h6-8,11-12,14,16-18,21,24H,3-5,9-10,13,15H2,1-2H3,(H2,30,35)(H,32,36)(H,33,37)/t24-/m0/s1

InChIKey:

TUROENOKNBFMBG-DEOSSOPVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccccc1n2cc(cn2)C(=O)Nc3cc(ccc3C)C(=O)N[C@@H](CCC4CCCCC4)C(=O)N
CACTVS 3.385	Cc1ccc(cc1NC(=O)c2cnn(c2)c3ccccc3C)C(=O)N[C@@H](CCC4CCCCC4)C(N)=O
CACTVS 3.385	Cc1ccc(cc1NC(=O)c2cnn(c2)c3ccccc3C)C(=O)N[CH](CCC4CCCCC4)C(N)=O
OpenEye OEToolkits 2.0.7	Cc1ccccc1n2cc(cn2)C(=O)Nc3cc(ccc3C)C(=O)NC(CCC4CCCCC4)C(=O)N

Name:

~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide

ChEMBL:

CHEMBL4476320

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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