SEQ2FUN

BioLiP

PDB CCD ID: A1CVG
Number of entries in BioLiP: 1
Chemical formula: C26 H27 N5 O2
InChI: InChI=1S/C26H27N5O2/c1-26(2)13-21-23(22(32)14-26)24(31-25(27-21)28-29-30-31)17-9-11-19(12-10-17)33-15-18-5-3-4-6-20(18)16-7-8-16/h3-6,9-12,16,24H,7-8,13-15H2,1-2H3,(H,27,28,30)/t24-/m1/s1
InChIKey: ARVXHSFXFQOSJX-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC1(CC2=C([C@H](n3c(nnn3)N2)c4ccc(cc4)OCc5ccccc5C6CC6)C(=O)C1)C
CACTVS 3.385CC1(C)CC(=O)C2=C(C1)Nc3nnnn3[C@@H]2c4ccc(OCc5ccccc5C6CC6)cc4
ACDLabs 14.52O=C1CC(C)(C)CC=2Nc3nnnn3C(c3ccc(OCc4ccccc4C4CC4)cc3)C=21
OpenEye OEToolkits 3.1.0.0CC1(CC2=C(C(n3c(nnn3)N2)c4ccc(cc4)OCc5ccccc5C6CC6)C(=O)C1)C
CACTVS 3.385CC1(C)CC(=O)C2=C(C1)Nc3nnnn3[CH]2c4ccc(OCc5ccccc5C6CC6)cc4
Name:(8aR,9S,10R)-9-{4-[(2-cyclopropylphenyl)methoxy]phenyl}-6,6-dimethyl-6,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8(5H)-one
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).