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:

V7D

Number of entries in BioLiP:

Chemical formula:

C16 H24 N3 O7 P

InChI:

InChI=1S/C16H24N3O7P/c1-2-12(14(22)19-10-13(20)21)26-27(9-8-16(17,18)15(23)24)25-11-6-4-3-5-7-11/h3-7,12H,2,8-10,17-18H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t12-,27-/m0/s1

InChIKey:

TVQHRKKZDSLIPL-JWNZJDHWSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC(=O)C(N)(N)CCP(Oc1ccccc1)OC(CC)C(NCC(O)=O)=O
CACTVS 3.385	CC[CH](O[P](CCC(N)(N)C(O)=O)Oc1ccccc1)C(=O)NCC(O)=O
OpenEye OEToolkits 2.0.7	CCC(C(=O)NCC(=O)O)OP(CCC(C(=O)O)(N)N)Oc1ccccc1
OpenEye OEToolkits 2.0.7	CCC(C(=O)NCC(=O)O)O[P@@](CCC(C(=O)O)(N)N)Oc1ccccc1
CACTVS 3.385	CC[C@H](O[P@@](CCC(N)(N)C(O)=O)Oc1ccccc1)C(=O)NCC(O)=O

Name:

2,2-diamino-4-[(S)-({(2S)-1-[(carboxymethyl)amino]-1-oxobutan-2-yl}oxy)(hydroxy)phosphanyl]butanoic 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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