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BioLiP

PDB CCD ID: 4L3
Number of entries in BioLiP: 2
Chemical formula: C27 H31 N3 O4
InChI: InChI=1S/C27H31N3O4/c1-17-15-24(32)29(5)22-16-19(11-12-20(17)22)30-23(31)14-13-21(28-26(33)34-27(2,3)4)25(30)18-9-7-6-8-10-18/h6-12,15-16,21,25H,13-14H2,1-5H3,(H,28,33)/t21-,25+/m0/s1
InChIKey: SMDVXOGKDHVOGV-SQJMNOBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)C=C(C)c2ccc(cc12)N3[CH]([CH](CCC3=O)NC(=O)OC(C)(C)C)c4ccccc4
OpenEye OEToolkits 1.9.2CC1=CC(=O)N(c2c1ccc(c2)N3C(C(CCC3=O)NC(=O)OC(C)(C)C)c4ccccc4)C
OpenEye OEToolkits 1.9.2CC1=CC(=O)N(c2c1ccc(c2)N3[C@@H]([C@H](CCC3=O)NC(=O)OC(C)(C)C)c4ccccc4)C
ACDLabs 12.01CC1=CC(=O)N(C)c2c1ccc(c2)N3C(=O)CCC(C3c4ccccc4)NC(=O)OC(C)(C)C
CACTVS 3.385CN1C(=O)C=C(C)c2ccc(cc12)N3[C@@H]([C@H](CCC3=O)NC(=O)OC(C)(C)C)c4ccccc4
Name:tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate
ChEMBL: CHEMBL3785162
ZINC: ZINC000230499285
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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