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BioLiP

PDB CCD ID: 0WY
Number of entries in BioLiP: 1
Chemical formula: C26 H33 N7 O
InChI: InChI=1S/C26H33N7O/c27-25-31-22-19(12-13-28-16-18-9-5-2-6-10-18)23-21(15-20(22)24(34)33-25)30-26(32-23)29-14-11-17-7-3-1-4-8-17/h1,3-4,7-8,15,18,28H,2,5-6,9-14,16H2,(H2,29,30,32)(H3,27,31,33,34)
InChIKey: MTBBEHDSALYQRB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC1=Nc2c(CCNCC3CCCCC3)c4[nH]c(NCCc5ccccc5)nc4cc2C(=O)N1
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=C(NC4=O)N
ACDLabs 12.01O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=C(N)N3)CCNCC5CCCCC5
Name:6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ZINC: ZINC000095920855
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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