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BioLiP

PDB CCD ID: A1A2A
Number of entries in BioLiP: 1
Chemical formula: C24 H25 Cl N2 O3
InChI: InChI=1S/C24H25ClN2O3/c25-19-7-5-18(6-8-19)24(9-10-24)23(29)26-13-21-14-27(22(28)15-30-21)20-11-16-3-1-2-4-17(16)12-20/h1-8,20-21H,9-15H2,(H,26,29)/t21-/m1/s1
InChIKey: ZDCUVQHVRIOGTN-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2)N3C[C@H](OCC3=O)CNC(=O)C4(CC4)c5ccc(cc5)Cl
CACTVS 3.385Clc1ccc(cc1)C2(CC2)C(=O)NC[C@@H]3CN(C4Cc5ccccc5C4)C(=O)CO3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2)N3CC(OCC3=O)CNC(=O)C4(CC4)c5ccc(cc5)Cl
ACDLabs 12.01O=C1COC(CN1C1Cc2ccccc2C1)CNC(=O)C1(CC1)c1ccc(Cl)cc1
CACTVS 3.385Clc1ccc(cc1)C2(CC2)C(=O)NC[CH]3CN(C4Cc5ccccc5C4)C(=O)CO3
Name:1-(4-chlorophenyl)-N-{[(2R)-4-(2,3-dihydro-1H-inden-2-yl)-5-oxomorpholin-2-yl]methyl}cyclopropane-1-carboxamide
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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