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BioLiP

PDB CCD ID: 0UX
Number of entries in BioLiP: 1
Chemical formula: C23 H31 N7 O
InChI: InChI=1S/C23H31N7O/c1-25-22-27-17-7-16-18(28-21(24)30-20(16)31)15(19(17)29-22)2-3-26-11-23-8-12-4-13(9-23)6-14(5-12)10-23/h7,12-14,26H,2-6,8-11H2,1H3,(H2,25,27,29)(H3,24,28,30,31)/t12-,13+,14-,23-
InChIKey: HJDZMDZEUQKVPL-CAUGRDAOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNc1[nH]c2cc3c(c(c2n1)CCNCC45CC6CC(C4)CC(C6)C5)N=C(NC3=O)N
CACTVS 3.370CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNCC45CC6CC(CC(C6)C4)C5)c2n1)N
ACDLabs 12.01O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC46CC5CC(C4)CC(C5)C6)NC
Name:6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-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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