BioLiP Library

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BioLiP Library

PDB

BioLiP

PDB CCD ID:

A1ANX

Number of entries in BioLiP:

Chemical formula:

C22 H24 N6 O2 S

InChI:

InChI=1S/C22H24N6O2S/c1-13(2)20(15-6-5-14-4-3-7-31(29,30)19(14)8-15)28-22-17-9-18(16-10-25-26-11-16)27-21(17)23-12-24-22/h5-6,8-13,20H,3-4,7H2,1-2H3,(H,25,26)(H2,23,24,27,28)/t20-/m1/s1

InChIKey:

DUDLAUWJUXWZDU-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3c[nH]nc3)c4ccc5CCC[S](=O)(=O)c5c4
CACTVS 3.385	CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3c[nH]nc3)c4ccc5CCC[S](=O)(=O)c5c4
ACDLabs 12.01	CC(C)C(Nc1ncnc2[NH]c(cc21)c1c[NH]nc1)c1ccc2CCCS(=O)(=O)c2c1
OpenEye OEToolkits 2.0.7	CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5c[nH]nc5
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5c[nH]nc5

Name:

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