BioLiP

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●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●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:

XA1

Number of entries in BioLiP:

Chemical formula:

C18 H29 B Cl N2 O5

InChI:

InChI=1S/C18H29BClN2O5/c20-16-5-3-14(4-6-16)13-22-11-7-15(8-12-22)18(21,17(23)24)9-1-2-10-19(25,26)27/h3-6,15,25-27H,1-2,7-13,21H2,(H,23,24)/q-1/t18-/m1/s1

InChIKey:

ZRLSZURFUKVIRB-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	[B-](CCCCC(C1CCN(CC1)Cc2ccc(cc2)Cl)(C(=O)O)N)(O)(O)O
OpenEye OEToolkits 1.7.6	[B-](CCCC[C@@](C1CCN(CC1)Cc2ccc(cc2)Cl)(C(=O)O)N)(O)(O)O
CACTVS 3.370	N[C@](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)cc2)C(O)=O
CACTVS 3.370	N[C](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)cc2)C(O)=O
ACDLabs 12.01	O=C(O)C(N)(C2CCN(Cc1ccc(Cl)cc1)CC2)CCCC[B-](O)(O)O

Name:

{(5R)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-)

ZINC:

ZINC000205772097

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).

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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