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BioLiP

PDB CCD ID: X9B
Number of entries in BioLiP: 1
Chemical formula: C24 H27 Cl N4 O4
InChI: InChI=1S/C24H27ClN4O4/c1-24(2,32-4)13-33-18-12-26-10-8-14(18)20-21(19-16(28-20)9-11-27-23(19)30)29-17-7-5-6-15(25)22(17)31-3/h5-8,10,12,28-29H,9,11,13H2,1-4H3,(H,27,30)
InChIKey: LYHHSOLAJMTQKZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(COc1cnccc1c2c(c3c([nH]2)CCNC3=O)Nc4cccc(c4OC)Cl)OC
CACTVS 3.385COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OCC(C)(C)OC
ACDLabs 12.01CC(C)(OC)COc1cnccc1c1[NH]c2CCNC(=O)c2c1Nc1cccc(Cl)c1OC
Name:(2P)-3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
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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