SEQ2FUN

BioLiP

PDB CCD ID: 83T
Number of entries in BioLiP: 1
Chemical formula: C24 H31 N3 O3
InChI: InChI=1S/C24H31N3O3/c1-15(2)30-24(29)26-22-12-16(3)27(17(4)28)23-11-10-20(13-21(22)23)19-8-6-18(7-9-19)14-25-5/h6-11,13,15-16,22,25H,12,14H2,1-5H3,(H,26,29)/t16-,22+/m0/s1
InChIKey: PXCIUCWFKRTXSJ-KSFYIVLOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCc1ccc(cc1)c2ccc3N([CH](C)C[CH](NC(=O)OC(C)C)c3c2)C(C)=O
CACTVS 3.385CNCc1ccc(cc1)c2ccc3N([C@@H](C)C[C@@H](NC(=O)OC(C)C)c3c2)C(C)=O
OpenEye OEToolkits 1.9.2CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)CNC)NC(=O)OC(C)C
OpenEye OEToolkits 1.9.2C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)CNC)NC(=O)OC(C)C
ACDLabs 12.01O=C(OC(C)C)NC3c2c(ccc(c1ccc(cc1)CNC)c2)N(C(=O)C)C(C3)C
Name:propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
ChEMBL: CHEMBL3220926
ZINC: ZINC000169324321
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).