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:

DKW

Number of entries in BioLiP:

Chemical formula:

C13 H14 N6 O4

InChI:

InChI=1S/C13H14N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h1,4-5,7-9,13,20-21H,3H2,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1

InChIKey:

YDTVWSYKLQAQHX-QRIDJOKKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC#C
OpenEye OEToolkits 2.0.6	C#CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)NCC#C
OpenEye OEToolkits 2.0.6	C#CCNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3N)O)O

Name:

(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-prop-2-ynyl-oxolane-2-carboxamide;
6-CARBOXYMETHYLURACIL

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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