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:

A1ACN

Number of entries in BioLiP:

Chemical formula:

C18 H19 N4 O7 P

InChI:

InChI=1S/C18H19N4O7P/c1-10-16(23)14(12(7-20-10)9-29-30(26,27)28)8-21-15(18(24)25)5-11-6-22-17-13(11)3-2-4-19-17/h2-4,6-8,15,23H,5,9H2,1H3,(H,19,22)(H,24,25)(H2,26,27,28)

InChIKey:

FOBIZDVJDQACQK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](Cc2c[nH]c3ncccc23)C(O)=O)c1O
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](Cc2c[nH]c3c2cccn3)C(=O)O)O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](Cc2c[nH]c3ncccc23)C(O)=O)c1O
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(Cc2c[nH]c3c2cccn3)C(=O)O)O
ACDLabs 12.01	O=P(O)(O)OCc1cnc(C)c(O)c1/C=N/C(Cc1c[NH]c2ncccc21)C(=O)O

Name:

(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-L-alanine

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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