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BioLiP

PDB CCD ID: 1XV
Number of entries in BioLiP: 1
Chemical formula: C34 H38 Cl N5 O7 S
InChI: InChI=1S/C34H38ClN5O7S/c35-27-5-1-24(2-6-27)31-13-20-47-23-26(31)22-38-14-16-39(17-15-38)29-7-3-25(4-8-29)34(41)37-48(44,45)30-9-10-32(33(21-30)40(42)43)36-28-11-18-46-19-12-28/h1-10,21,28,36H,11-20,22-23H2,(H,37,41)
InChIKey: AJWKZOOIFOHKSK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385[O-][N+](=O)c1cc(ccc1NC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)CC5=C(CCOC5)c6ccc(Cl)cc6
ACDLabs 12.01Clc1ccc(cc1)C2=C(COCC2)CN6CCN(c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c([N+]([O-])=O)c4)NC5CCOCC5)CC6
OpenEye OEToolkits 1.7.6c1cc(ccc1C2=C(COCC2)CN3CCN(CC3)c4ccc(cc4)C(=O)NS(=O)(=O)c5ccc(c(c5)[N+](=O)[O-])NC6CCOCC6)Cl
Name:4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2H-pyran-3-yl]methyl}piperazin-1-yl)-N-{[3-nitro-4-(tetrahydro-2H-pyran-4-ylamino)phenyl]sulfonyl}benzamide
ChEMBL: CHEMBL3794524
ZINC: ZINC000098208053
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).
  • 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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