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BioLiP

PDB CCD ID: XXV
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N6 O3 S
InChI: InChI=1S/C19H22N6O3S/c1-12-11-28-9-8-25(12)16-10-15(19(4-5-19)29(20,26)27)23-18(24-16)14-3-7-22-17-13(14)2-6-21-17/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,21,22)(H2,20,26,27)/t12-/m1/s1
InChIKey: XKCQCSLVYCUDFM-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1COCCN1c2cc(nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S](N)(=O)=O
CACTVS 3.385C[C@@H]1COCCN1c2cc(nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7CC1COCCN1c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5(CC5)S(=O)(=O)N
OpenEye OEToolkits 2.0.7C[C@@H]1COCCN1c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5(CC5)S(=O)(=O)N
ACDLabs 12.01C1(N(CCOC1)c5cc(C2(CC2)S(N)(=O)=O)nc(c4ccnc3c4ccn3)n5)C
Name:1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropane-1-sulfonamide
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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