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BioLiP

PDB CCD ID: R44
Number of entries in BioLiP: 2
Chemical formula: C25 H23 Cl N4 O4 S
InChI: InChI=1S/C25H23ClN4O4S/c26-15-9-14-10-20(25(33)29-7-5-27-6-8-29)34-23(14)18(11-15)17-3-4-28-19-12-16(35-24(17)19)13-30-21(31)1-2-22(30)32/h3-4,9,11-12,20,27H,1-2,5-8,10,13H2/t20-/m1/s1
InChIKey: HDYYKIHPDVFOOZ-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cc2C[C@@H](Oc2c(c1)c3ccnc4cc(CN5C(=O)CCC5=O)sc34)C(=O)N6CCNCC6
CACTVS 3.385Clc1cc2C[CH](Oc2c(c1)c3ccnc4cc(CN5C(=O)CCC5=O)sc34)C(=O)N6CCNCC6
OpenEye OEToolkits 2.0.7c1cnc2cc(sc2c1c3cc(cc4c3OC(C4)C(=O)N5CCNCC5)Cl)CN6C(=O)CCC6=O
OpenEye OEToolkits 2.0.7c1cnc2cc(sc2c1c3cc(cc4c3O[C@H](C4)C(=O)N5CCNCC5)Cl)CN6C(=O)CCC6=O
ACDLabs 12.01c1(Cl)cc(c2c(c1)CC(O2)C(N3CCNCC3)=O)c5ccnc6cc(CN4C(=O)CCC4=O)sc56
Name:1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione
ChEMBL: CHEMBL4640002
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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