SEQ2FUN

BioLiP

PDB CCD ID: D3A
Number of entries in BioLiP: 1
Chemical formula: C29 H31 Cl N2 O6
InChI: InChI=1S/C29H31ClN2O6/c1-36-24-7-3-5-20(29(24)37-2)28-21-16-19(30)8-9-22(21)32-12-4-6-23(32)25(38-28)17-26(33)31-13-10-18(11-14-31)15-27(34)35/h3-9,12,16,18,25,28H,10-11,13-15,17H2,1-2H3,(H,34,35)/t25-,28-/m1/s1
InChIKey: MSSQOQPKGAMUSY-LEAFIULHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cccc([C@H]2O[C@H](CC(=O)N3CC[C@@H](CC3)CC(O)=O)c4cccn4c5ccc(Cl)cc25)c1OC
OpenEye OEToolkits 1.7.6COc1cccc(c1OC)C2c3cc(ccc3-n4cccc4C(O2)CC(=O)N5CCC(CC5)CC(=O)O)Cl
OpenEye OEToolkits 1.7.6COc1cccc(c1OC)[C@@H]2c3cc(ccc3-n4cccc4[C@H](O2)CC(=O)N5CCC(CC5)CC(=O)O)Cl
ACDLabs 12.01O=C(O)CC5CCN(C(=O)CC3OC(c1cc(Cl)ccc1n2cccc23)c4cccc(OC)c4OC)CC5
CACTVS 3.370COc1cccc([CH]2O[CH](CC(=O)N3CC[CH](CC3)CC(O)=O)c4cccn4c5ccc(Cl)cc25)c1OC
Name:(1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl)acetic acid;
2-(1-{2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}-4-piperidinyl)acet ic acid
ChEMBL: CHEMBL2057280
ZINC: ZINC000072316226
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).