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BioLiP

PDB CCD ID: A1ILV
Number of entries in BioLiP: 1
Chemical formula: C25 H33 Cl N2 O3
InChI: InChI=1S/C25H33ClN2O3/c1-4-24(29)28(23(16-25(2,3)30)17-5-7-18(26)8-6-17)20-10-13-21(14-11-20)31-22-12-9-19(27)15-22/h5-8,10-11,13-14,19,22-23,30H,4,9,12,15-16,27H2,1-3H3/t19-,22-,23+/m1/s1
InChIKey: KGKDJAZMGJFCBA-PTUXOGIPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)O[C@@H]2CC[C@H](C2)N)[C@@H](CC(C)(C)O)c3ccc(cc3)Cl
CACTVS 3.385CCC(=O)N([C@@H](CC(C)(C)O)c1ccc(Cl)cc1)c2ccc(O[C@@H]3CC[C@@H](N)C3)cc2
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)OC2CCC(C2)N)C(CC(C)(C)O)c3ccc(cc3)Cl
CACTVS 3.385CCC(=O)N([CH](CC(C)(C)O)c1ccc(Cl)cc1)c2ccc(O[CH]3CC[CH](N)C3)cc2
Name:~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-(4-chlorophenyl)-3-methyl-3-oxidanyl-butyl]propanamide
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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