SEQ2FUN

BioLiP

PDB CCD ID: A1CU8
Number of entries in BioLiP: 1
Chemical formula: C31 H35 N5 O4
InChI: InChI=1S/C31H35N5O4/c1-4-39-27(38)15-16-35-25-17-31(2,3)18-26(37)28(25)29(36-30(35)32-33-34-36)21-11-13-23(14-12-21)40-19-22-7-5-6-8-24(22)20-9-10-20/h5-8,11-14,20,29H,4,9-10,15-19H2,1-3H3/t29-/m1/s1
InChIKey: YAUUTZDTESJUSO-GDLZYMKVSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(OCC)CCN1C=2CC(C)(C)CC(=O)C=2C(c2ccc(OCc3ccccc3C3CC3)cc2)n2nnnc12
OpenEye OEToolkits 3.1.0.0CCOC(=O)CCN1c2nnnn2[C@@H](C3=C1CC(CC3=O)(C)C)c4ccc(cc4)OCc5ccccc5C6CC6
CACTVS 3.385CCOC(=O)CCN1C2=C([CH](n3nnnc13)c4ccc(OCc5ccccc5C6CC6)cc4)C(=O)CC(C)(C)C2
CACTVS 3.385CCOC(=O)CCN1C2=C([C@H](n3nnnc13)c4ccc(OCc5ccccc5C6CC6)cc4)C(=O)CC(C)(C)C2
OpenEye OEToolkits 3.1.0.0CCOC(=O)CCN1c2nnnn2C(C3=C1CC(CC3=O)(C)C)c4ccc(cc4)OCc5ccccc5C6CC6
Name:ethyl 3-[(8aS,9S,10S)-9-{4-[(2-cyclopropylphenyl)methoxy]phenyl}-6,6-dimethyl-8-oxo-7,8,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-4(6H)-yl]propanoate
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).