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BioLiP

PDB CCD ID: QLE
Number of entries in BioLiP: 4
Chemical formula: C22 H37 N O5
InChI: InChI=1S/C22H37NO5/c1-8-19-14(2)9-10-18(24)15(3)13-16(4)21(17(5)22(26)27-19)28-20(25)11-12-23(6)7/h9-10,14-17,19,21H,8,11-13H2,1-7H3/b10-9+/t14-,15-,16+,17-,19-,21+/m1/s1
InChIKey: ARTBSYNHBBHIBV-HSYQSNAQSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1OC(C(C=CC(=O)C(CC(C)C(OC(=O)CCN(C)C)C1C)C)C)CC
OpenEye OEToolkits 1.9.2CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CCN(C)C)C)C)C
OpenEye OEToolkits 1.9.2CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)OC(=O)CCN(C)C)C)C)C
CACTVS 3.385CC[CH]1OC(=O)[CH](C)[CH](OC(=O)CCN(C)C)[CH](C)C[CH](C)C(=O)C=C[CH]1C
CACTVS 3.385CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCN(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C
Name:[(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-bis(oxidanylidene)-1-oxacyclododec-9-en-4-yl] 3-(dimethylamino)propanoate
ZINC: ZINC000095921021
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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