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BioLiP Library

PDB CCD ID: 86H
Number of entries in BioLiP: 1
Chemical formula: C23 H20 Cl2 N6 O3 S
InChI: InChI=1S/C23H20Cl2N6O3S/c24-18-2-1-3-20(21(18)25)35(33,34)31-14-6-4-13(5-7-14)19-10-16(17-12-27-30-22(17)29-19)23(32)28-15-8-9-26-11-15/h1-7,10,12,15,26,31H,8-9,11H2,(H,28,32)(H,27,29,30)/t15-/m1/s1
InChIKey: UKMBVWVIQHGQEM-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)Cl)S(=O)(=O)Nc2ccc(cc2)c3cc(c4c[nH]nc4n3)C(=O)N[C@@H]5CCNC5
CACTVS 3.385Clc1cccc(c1Cl)[S](=O)(=O)Nc2ccc(cc2)c3cc(C(=O)N[C@@H]4CCNC4)c5c[nH]nc5n3
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)Cl)S(=O)(=O)Nc2ccc(cc2)c3cc(c4c[nH]nc4n3)C(=O)NC5CCNC5
CACTVS 3.385Clc1cccc(c1Cl)[S](=O)(=O)Nc2ccc(cc2)c3cc(C(=O)N[CH]4CCNC4)c5c[nH]nc5n3
Name:6-[4-[[2,3-bis(chloranyl)phenyl]sulfonylamino]phenyl]-~{N}-[(3~{R})-pyrrolidin-3-yl]-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide
ChEMBL: CHEMBL5078023
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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