SEQ2FUN

BioLiP

PDB CCD ID: A1BIL
Number of entries in BioLiP: 1
Chemical formula: C27 H27 Cl N2 O5
InChI: InChI=1S/C27H27ClN2O5/c1-16-10-20(34-15-21-14-30(3)23-6-4-5-7-24(23)35-21)11-17(2)26(16)27(33)29-19-8-9-22(28)18(12-19)13-25(31)32/h4-12,21H,13-15H2,1-3H3,(H,29,33)(H,31,32)/t21-/m0/s1
InChIKey: KHJQYLXBPSJLGG-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cc(cc(c1C(=O)Nc2ccc(c(c2)CC(=O)O)Cl)C)OCC3CN(c4ccccc4O3)C
CACTVS 3.385CN1C[CH](COc2cc(C)c(c(C)c2)C(=O)Nc3ccc(Cl)c(CC(O)=O)c3)Oc4ccccc14
CACTVS 3.385CN1C[C@@H](COc2cc(C)c(c(C)c2)C(=O)Nc3ccc(Cl)c(CC(O)=O)c3)Oc4ccccc14
OpenEye OEToolkits 3.1.0.0Cc1cc(cc(c1C(=O)Nc2ccc(c(c2)CC(=O)O)Cl)C)OC[C@@H]3CN(c4ccccc4O3)C
ACDLabs 14.52O=C(O)Cc1cc(ccc1Cl)NC(=O)c1c(C)cc(cc1C)OCC1CN(C)c2ccccc2O1
Name:[2-chloro-5-(2,6-dimethyl-4-{[(2S)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methoxy}benzamido)phenyl]acetic acid;
ONO-2550289
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).