SEQ2FUN

BioLiP

PDB CCD ID: A1EDJ
Number of entries in BioLiP: 0
Chemical formula: C30 H37 N7 O2
InChI: InChI=1S/C30H37N7O2/c1-39-25-12-13-27-23(20-25)21-26(30(38)31-27)28(36-18-16-35(17-19-36)24-10-6-3-7-11-24)29-32-33-34-37(29)15-14-22-8-4-2-5-9-22/h2,4-5,8-9,12-13,20-21,24,28H,3,6-7,10-11,14-19H2,1H3,(H,31,38)/t28-/m1/s1
InChIKey: ZVWPOIUAPXDLMB-MUUNZHRXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)C=C(C(=O)N2)C(c3nnnn3CCc4ccccc4)N5CCN(CC5)C6CCCCC6
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)C=C(C(=O)N2)[C@H](c3nnnn3CCc4ccccc4)N5CCN(CC5)C6CCCCC6
CACTVS 3.385COc1ccc2NC(=O)C(=Cc2c1)[C@@H](N3CCN(CC3)C4CCCCC4)c5nnnn5CCc6ccccc6
CACTVS 3.385COc1ccc2NC(=O)C(=Cc2c1)[CH](N3CCN(CC3)C4CCCCC4)c5nnnn5CCc6ccccc6
Name:3-[(~{R})-(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]-6-methoxy-1~{H}-quinolin-2-one
ChEMBL: CHEMBL5565003
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).