SEQ2FUN

BioLiP

PDB CCD ID: NG0
Number of entries in BioLiP: 1
Chemical formula: C25 H32 N2 O4
InChI: InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1CN(CC[C@@]1(C)c2cccc(O)c2)C[C@H](Cc3ccccc3)C(=O)NCC(O)=O
ACDLabs 12.01O=C(O)CNC(=O)C(Cc1ccccc1)CN1CCC(C)(C(C)C1)c1cccc(O)c1
OpenEye OEToolkits 2.0.7C[C@H]1CN(CC[C@@]1(C)c2cccc(c2)O)C[C@H](Cc3ccccc3)C(=O)NCC(=O)O
CACTVS 3.385C[CH]1CN(CC[C]1(C)c2cccc(O)c2)C[CH](Cc3ccccc3)C(=O)NCC(O)=O
OpenEye OEToolkits 2.0.7CC1CN(CCC1(C)c2cccc(c2)O)CC(Cc3ccccc3)C(=O)NCC(=O)O
Name:N-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanoyl]glycine;
Alvimopan
ChEMBL: CHEMBL270190
DrugBank: DB06274
ZINC: ZINC000003802417
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).