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BioLiP

PDB CCD ID: 13Y
Number of entries in BioLiP: 2
Chemical formula: C28 H32 Cl N3 O5
InChI: InChI=1S/C28H32ClN3O5/c1-17(2)12-24(31-11-5-7-21(16-31)32-15-18(3)26(33)30-28(32)36)19-9-10-23(27(34)35)25(13-19)37-22-8-4-6-20(29)14-22/h4,6,8-10,13-15,17,21,24H,5,7,11-12,16H2,1-3H3,(H,34,35)(H,30,33,36)/t21-,24+/m0/s1
InChIKey: DUMBOKZAFBZKLT-XUZZJYLKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)C[CH](N1CCC[CH](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@H]2CCCN(C2)[C@H](CC(C)C)c3ccc(c(c3)Oc4cccc(c4)Cl)C(=O)O
CACTVS 3.370CC(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3
ACDLabs 12.01O=C(O)c2ccc(cc2Oc1cccc(Cl)c1)C(N4CCCC(N3C=C(C(=O)NC3=O)C)C4)CC(C)C
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2CCCN(C2)C(CC(C)C)c3ccc(c(c3)Oc4cccc(c4)Cl)C(=O)O
Name:2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid
ChEMBL: CHEMBL2179275
ZINC: ZINC000095572257
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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