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BioLiP

PDB CCD ID: 6LQ
Number of entries in BioLiP: 2
Chemical formula: C27 H33 N7 O3 S
InChI: InChI=1S/C27H33N7O3S/c1-32-12-14-34(15-13-32)38(36,37)23-6-4-20(5-7-23)22-16-24(26(28)30-17-22)27(35)31-25-18-29-9-8-21(25)19-33-10-2-3-11-33/h4-9,16-18H,2-3,10-15,19H2,1H3,(H2,28,30)(H,31,35)
InChIKey: CWMNDXXSBKRROR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3cnc(N)c(c3)C(=O)Nc4cnccc4CN5CCCC5
OpenEye OEToolkits 1.9.2CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cc(c(nc3)N)C(=O)Nc4cnccc4CN5CCCC5
ACDLabs 12.01O=S(=O)(c4ccc(c3cc(C(=O)Nc1c(ccnc1)CN2CCCC2)c(nc3)N)cc4)N5CCN(C)CC5
Name:2-AMINO-5-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-[4-(PYRROLIDIN-1-YLMETHYL)PYRIDIN-3-YL]PYRIDINE-3-CARBOXAMIDE
ZINC: ZINC000098208550
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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