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BioLiP

PDB CCD ID: 5FR
Number of entries in BioLiP: 1
Chemical formula: C30 H34 Cl N7 O3
InChI: InChI=1S/C30H34ClN7O3/c1-18-24-17-33-29(16-26(24)38(36-18)23-13-19(4-7-28(32)39)12-21(31)15-23)35-25-6-5-20(14-27(25)41-3)30(40)34-22-8-10-37(2)11-9-22/h5-6,12-17,22H,4,7-11H2,1-3H3,(H2,32,39)(H,33,35)(H,34,40)
InChIKey: NRECIWMNKXRLNI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cc(ccc1Nc2cc3n(nc(C)c3cn2)c4cc(Cl)cc(CCC(N)=O)c4)C(=O)NC5CCN(C)CC5
OpenEye OEToolkits 1.5.0Cc1c2cnc(cc2n(n1)c3cc(cc(c3)Cl)CCC(=O)N)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C
ACDLabs 10.04O=C(N)CCc1cc(cc(Cl)c1)n5nc(c2c5cc(nc2)Nc4ccc(C(=O)NC3CCN(C)CC3)cc4OC)C
Name:4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-methylpipe ridin-4-yl)benzamide;
4-{1-[3-(2-carbamoyl-ethyl)-5-chloro-phenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-ylamino}-3-methoxy-N-(1-methyl-piperi din-4-yl)-benzamide
ZINC: ZINC000034285223
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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