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BioLiP

PDB CCD ID: ZQQ
Number of entries in BioLiP: 0
Chemical formula: C25 H35 N9 O4
InChI: InChI=1S/C25H35N9O4/c1-31(2)11-6-8-26-21(35)7-9-28-23(36)19-13-17(15-33(19)4)29-24(37)20-14-18(16-34(20)5)30-25(38)22-27-10-12-32(22)3/h10,12-16H,6-9,11H2,1-5H3,(H,26,35)(H,28,36)(H,29,37)(H,30,38)
InChIKey: GXOSUFJCHMSUFC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cn1C
ACDLabs 12.01O=C(Nc1cc(C(=O)Nc2cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c2)n(C)c1)c1nccn1C
OpenEye OEToolkits 2.0.7Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)NCCC(=O)NCCCN(C)C
Name:N-[5-({5-[(3-{[3-(dimethylamino)propyl]amino}-3-oxopropyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]-1-methyl-1H-imidazole-2-carboxamide
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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