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

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BioLiP Library

PDB

BioLiP

PDB CCD ID:

A1ALR

Number of entries in BioLiP:

Chemical formula:

C22 H25 N7 O2 S

InChI:

InChI=1S/C22H25N7O2S/c1-13(2)20(15-5-4-14-6-7-26-32(30,31)19(14)8-15)28-22-17-9-18(16-10-25-29(3)11-16)27-21(17)23-12-24-22/h4-5,8-13,20,26H,6-7H2,1-3H3,(H2,23,24,27,28)/t20-/m0/s1

InChIKey:

QVUKXGBFXJCECS-FQEVSTJZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCNS(=O)(=O)c2c1)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)C(c1ccc2c(c1)S(=O)(=O)NCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)C
CACTVS 3.385	CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3)c4ccc5CCN[S](=O)(=O)c5c4
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)NCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)C
CACTVS 3.385	CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3)c4ccc5CCN[S](=O)(=O)c5c4

Name:

7-[(1S)-2-methyl-1-{[(6M)-6-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione

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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