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:

S2T

Number of entries in BioLiP:

Chemical formula:

C10 H9 Cl O4

InChI:

InChI=1S/C10H9ClO4/c1-6(12)15-9(10(13)14)7-4-2-3-5-8(7)11/h2-5,9H,1H3,(H,13,14)/t9-/m0/s1

InChIKey:

KCSVPDYDUYOIJU-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=O)OC(c1ccccc1Cl)C(=O)O
OpenEye OEToolkits 1.7.6	CC(=O)O[C@@H](c1ccccc1Cl)C(=O)O
CACTVS 3.385	CC(=O)O[C@H](C(O)=O)c1ccccc1Cl
ACDLabs 12.01	Clc1ccccc1C(OC(=O)C)C(=O)O
CACTVS 3.385	CC(=O)O[CH](C(O)=O)c1ccccc1Cl

Name:

(2S)-(acetyloxy)(2-chlorophenyl)ethanoic acid

ZINC:

ZINC000033979015

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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