SEQ2FUN

BioLiP

PDB CCD ID: VIY
Number of entries in BioLiP: 1
Chemical formula: C20 H20 Cl N O4
InChI: InChI=1S/C20H20ClNO4/c21-14-6-4-5-13(11-14)19(23)22-18-12-16(9-10-17(18)20(24)25)26-15-7-2-1-3-8-15/h1-8,11,16-18H,9-10,12H2,(H,22,23)(H,24,25)/t16-,17-,18+/m1/s1
InChIKey: LPALRIFMURIDPH-KURKYZTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1CC[CH](C[CH]1NC(=O)c2cccc(Cl)c2)Oc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)OC2CCC(C(C2)NC(=O)c3cccc(c3)Cl)C(=O)O
CACTVS 3.385OC(=O)[C@@H]1CC[C@H](C[C@@H]1NC(=O)c2cccc(Cl)c2)Oc3ccccc3
ACDLabs 12.01Clc1cccc(c1)C(=O)NC1CC(Oc2ccccc2)CCC1C(=O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)O[C@@H]2CC[C@H]([C@H](C2)NC(=O)c3cccc(c3)Cl)C(=O)O
Name:(1R,2S,4R)-2-(3-chlorobenzamido)-4-phenoxycyclohexane-1-carboxylic 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).