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BioLiP

PDB CCD ID: 1RK
Number of entries in BioLiP: 1
Chemical formula: C30 H33 N3 O7
InChI: InChI=1S/C30H33N3O7/c1-18(31-2)27(34)32-26-28(35)33(23-6-4-5-7-25(23)40-30(26)12-14-39-15-13-30)17-22-21-10-8-20(29(36)37)16-19(21)9-11-24(22)38-3/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)(H,36,37)/t18-,26+/m0/s1
InChIKey: PXBQMHIHZVFKSD-HFJWLAOPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C(=O)NC1C(=O)N(c2ccccc2OC13CCOCC3)Cc4c5ccc(cc5ccc4OC)C(=O)O)NC
ACDLabs 12.01O=C(O)c1ccc2c(c1)ccc(OC)c2CN3c5c(OC4(C(C3=O)NC(=O)C(NC)C)CCOCC4)cccc5
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N[C@@H]1C(=O)N(c2ccccc2OC13CCOCC3)Cc4c5ccc(cc5ccc4OC)C(=O)O)NC
CACTVS 3.370CN[CH](C)C(=O)N[CH]1C(=O)N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)c4ccccc4OC15CCOCC5
CACTVS 3.370CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)c4ccccc4OC15CCOCC5
Name:6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid
ChEMBL: CHEMBL3040866
ZINC: ZINC000096285024
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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