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:

XAY

Number of entries in BioLiP:

Chemical formula:

C25 H21 N3 O4

InChI:

InChI=1S/C25H21N3O4/c1-16-9-11-18(12-10-16)23(29)27-20-6-4-5-17(14-20)13-19(15-26)24(30)28-22-8-3-2-7-21(22)25(31)32/h2-12,14,19H,13H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t19-/m0/s1

InChIKey:

HDTWPJOTTCXUOT-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(cc1)C(=O)Nc2cccc(C[CH](C#N)C(=O)Nc3ccccc3C(O)=O)c2
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)C(=O)Nc2cccc(c2)C[C@@H](C#N)C(=O)Nc3ccccc3C(=O)O
CACTVS 3.385	Cc1ccc(cc1)C(=O)Nc2cccc(C[C@@H](C#N)C(=O)Nc3ccccc3C(O)=O)c2
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)C(=O)Nc2cccc(c2)CC(C#N)C(=O)Nc3ccccc3C(=O)O
ACDLabs 12.01	OC(=O)c1ccccc1NC(=O)C(C#N)Cc2cc(ccc2)NC(c3ccc(cc3)C)=O

Name:

2-{[(2S)-2-cyano-3-{3-[(4-methylbenzene-1-carbonyl)amino]phenyl}propanoyl]amino}benzoic acid

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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