SEQ2FUN

BioLiP

PDB CCD ID: VK4
Number of entries in BioLiP: 1
Chemical formula: C30 H36 Cl2 N2 O5
InChI: InChI=1S/C30H36Cl2N2O5/c1-19-15-24(13-14-34(19)30(38)21-9-5-6-10-21)39-26-18-23(31)17-25(29(26)32)33-27(35)16-22(11-12-28(36)37)20-7-3-2-4-8-20/h2-4,7-8,17-19,21-22,24H,5-6,9-16H2,1H3,(H,33,35)(H,36,37)/t19-,22-,24-/m1/s1
InChIKey: NWXXXIQTJWEGQR-ZFJSRUIDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(cc(Cl)cc(c1Cl)OC2CC(N(CC2)C(C3CCCC3)=O)C)NC(=O)CC(c4ccccc4)CCC(O)=O
CACTVS 3.385C[CH]1C[CH](CCN1C(=O)C2CCCC2)Oc3cc(Cl)cc(NC(=O)C[CH](CCC(O)=O)c4ccccc4)c3Cl
OpenEye OEToolkits 2.0.7C[C@@H]1C[C@@H](CCN1C(=O)C2CCCC2)Oc3cc(cc(c3Cl)NC(=O)C[C@@H](CCC(=O)O)c4ccccc4)Cl
CACTVS 3.385C[C@@H]1C[C@@H](CCN1C(=O)C2CCCC2)Oc3cc(Cl)cc(NC(=O)C[C@@H](CCC(O)=O)c4ccccc4)c3Cl
OpenEye OEToolkits 2.0.7CC1CC(CCN1C(=O)C2CCCC2)Oc3cc(cc(c3Cl)NC(=O)CC(CCC(=O)O)c4ccccc4)Cl
Name:(4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).