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BioLiP

PDB CCD ID: SX5
Number of entries in BioLiP: 2
Chemical formula: C18 H23 Br N2 O4
InChI: InChI=1S/C18H23BrN2O4/c1-11-7-12(2)10-21(9-11)18(25)14-8-13(19)3-4-15(14)20-16(22)5-6-17(23)24/h3-4,8,11-12H,5-7,9-10H2,1-2H3,(H,20,22)(H,23,24)/t11-,12+
InChIKey: JSVSGWHGYIDZFX-TXEJJXNPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH]1C[CH](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(O)=O
OpenEye OEToolkits 1.5.0C[C@@H]1C[C@@H](CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)O)Br)C
OpenEye OEToolkits 1.5.0CC1CC(CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)O)Br)C
CACTVS 3.341C[C@@H]1C[C@H](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(O)=O
ACDLabs 10.04O=C(c1cc(Br)ccc1NC(=O)CCC(=O)O)N2CC(CC(C)C2)C
Name:4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid
ChEMBL: CHEMBL256528
DrugBank: DB08581
ZINC: ZINC000024978147
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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