SEQ2FUN

BioLiP

PDB CCD ID: A1B3W
Number of entries in BioLiP: 4
Chemical formula: C14 H17 Cl N2 O4
InChI: InChI=1S/C14H17ClN2O4/c1-20-11-5-4-10(15)7-12(11)21-14(19)17-6-2-3-9(8-17)13(16)18/h4-5,7,9H,2-3,6,8H2,1H3,(H2,16,18)/t9-/m0/s1
InChIKey: RWZFWMWMIABRNY-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1ccc(cc1OC(=O)N2CCC[C@@H](C2)C(=O)N)Cl
ACDLabs 14.52NC(=O)C1CCCN(C1)C(=O)Oc1cc(Cl)ccc1OC
OpenEye OEToolkits 3.1.0.0COc1ccc(cc1OC(=O)N2CCCC(C2)C(=O)N)Cl
CACTVS 3.385COc1ccc(Cl)cc1OC(=O)N2CCC[C@@H](C2)C(N)=O
CACTVS 3.385COc1ccc(Cl)cc1OC(=O)N2CCC[CH](C2)C(N)=O
Name:5-chloro-2-methoxyphenyl (3S)-3-carbamoylpiperidine-1-carboxylate
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).