SEQ2FUN

BioLiP

PDB CCD ID: REW
Number of entries in BioLiP: 1
Chemical formula: C30 H28 N2 O6
InChI: InChI=1S/C30H28N2O6/c1-19-26(31-28(38-19)21-8-4-3-5-9-21)15-16-37-24-10-6-7-20(17-24)18-25-27(30(34)35)32(29(25)33)22-11-13-23(36-2)14-12-22/h3-14,17,25,27H,15-16,18H2,1-2H3,(H,34,35)/t25-,27-/m0/s1
InChIKey: DKIUFVFEAUCDLY-BDYUSTAISA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1)N2[CH]([CH](Cc3cccc(OCCc4nc(oc4C)c5ccccc5)c3)C2=O)C(O)=O
CACTVS 3.341COc1ccc(cc1)N2[C@@H]([C@H](Cc3cccc(OCCc4nc(oc4C)c5ccccc5)c3)C2=O)C(O)=O
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3cccc(c3)CC4C(N(C4=O)c5ccc(cc5)OC)C(=O)O
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3cccc(c3)C[C@H]4[C@H](N(C4=O)c5ccc(cc5)OC)C(=O)O
ACDLabs 10.04O=C(O)C2N(c1ccc(OC)cc1)C(=O)C2Cc5cc(OCCc3nc(oc3C)c4ccccc4)ccc5
Name:(2S,3S)-1-(4-METHOXYPHENYL)-3-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-4-OXOAZETIDINE-2-CARBOXYLIC ACID;
4-[2-(3-{[(2S,3S)-2-carboxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]methyl}phenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazol-3 -ium
ChEMBL: CHEMBL271240
ZINC: ZINC000029126212
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).