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BioLiP Library

PDB CCD ID: 6JQ
Number of entries in BioLiP: 1
Chemical formula: C33 H34 N4 O4
InChI: InChI=1S/C33H34N4O4/c1-22-6-10-27(35-32(38)25-9-13-30-31(20-25)41-18-17-40-30)21-29(22)36-33(39)24-8-12-28-23(19-24)7-11-26(34-28)5-4-16-37-14-2-3-15-37/h6-13,19-21H,2-5,14-18H2,1H3,(H,35,38)(H,36,39)
InChIKey: VJPIHBNUZAVUAJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ccc(cc1NC(=O)c2ccc3c(c2)ccc(n3)CCCN4CCCC4)NC(=O)c5ccc6c(c5)OCCO6
ACDLabs 12.01c3(c(cc(NC(c2cc1c(OCCO1)cc2)=O)cc3)NC(=O)c6ccc4c(ccc(n4)CCCN5CCCC5)c6)C
CACTVS 3.385Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c4ccc5nc(CCCN6CCCC6)ccc5c4
Name:N-{5-[(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]-2-methylphenyl}-2-[3-(pyrrolidin-1-yl)propyl]quinoline-6-carboxamide
ZINC: ZINC000584904879
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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