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BioLiP

PDB CCD ID: A1BEE
Number of entries in BioLiP: 1
Chemical formula: C30 H36 N6 O3
InChI: InChI=1S/C30H36N6O3/c1-20-11-12-23(39-14-13-34(3)4)15-25(20)30(38)32-21(2)26-16-28(33-27-10-8-7-9-24(26)27)22-17-31-36(18-22)19-29(37)35(5)6/h7-12,15-18,21H,13-14,19H2,1-6H3,(H,32,38)
InChIKey: VQGQJIBDXRNCGN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(nc3ccccc23)c4cnn(CC(=O)N(C)C)c4
CACTVS 3.385C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(nc3ccccc23)c4cnn(CC(=O)N(C)C)c4
ACDLabs 14.52O=C(Cn1cc(cn1)c1cc(C(C)NC(=O)c2cc(OCCN(C)C)ccc2C)c2ccccc2n1)N(C)C
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn(c4)CC(=O)N(C)C)OCCN(C)C
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4)CC(=O)N(C)C)OCCN(C)C
Name:5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(2P)-2-{1-[2-(dimethylamino)-2-oxoethyl]-1H-pyrazol-4-yl}quinolin-4-yl]ethyl}-2-methylbenzamide
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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