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BioLiP

PDB CCD ID: L27
Number of entries in BioLiP: 2
Chemical formula: C35 H37 N3 O6
InChI: InChI=1S/C35H37N3O6/c39-31(30(17-23-9-3-1-4-10-23)38-34(42)44-25-15-16-43-22-25)19-35(18-24-11-5-2-6-12-24)32(40)29(21-37-35)28-20-36-33(41)27-14-8-7-13-26(27)28/h1-14,21,25,28,30-31,37,39H,15-20,22H2,(H,36,41)(H,38,42)/t25-,28+,30-,31-,35-/m0/s1
InChIKey: BFWPVLSACSESSM-VHGZSVTHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[C@@H](C[C@]1(Cc2ccccc2)NC=C([C@@H]3CNC(=O)c4ccccc34)C1=O)[C@H](Cc5ccccc5)NC(=O)O[C@H]6CCOC6
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H]([C@H](C[C@]2(C(=O)C(=CN2)[C@@H]3CNC(=O)c4c3cccc4)Cc5ccccc5)O)NC(=O)O[C@H]6CCOC6
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(CC2(C(=O)C(=CN2)C3CNC(=O)c4c3cccc4)Cc5ccccc5)O)NC(=O)OC6CCOC6
CACTVS 3.341O[CH](C[C]1(Cc2ccccc2)NC=C([CH]3CNC(=O)c4ccccc34)C1=O)[CH](Cc5ccccc5)NC(=O)O[CH]6CCOC6
ACDLabs 10.04O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CC3(C(=O)C(=CN3)C5c4ccccc4C(=O)NC5)Cc6ccccc6
Name:{1-BENZYL-3-[2-BENZYL-3-OXO-4-(1-OXO-1,2,3,4-TETRAHYDRO- ISOQUINOLIN-4-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL]-2- HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER;
LDC271 INHIBITOR
ZINC: ZINC000100361354
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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