SEQ2FUN

BioLiP

PDB CCD ID: A1BOU
Number of entries in BioLiP: 2
Chemical formula: C14 H18 Cl N3 O3
InChI: InChI=1S/C14H18ClN3O3/c1-21-11-6-2-5-10(15)12(11)17-14(20)18-7-3-4-9(8-18)13(16)19/h2,5-6,9H,3-4,7-8H2,1H3,(H2,16,19)(H,17,20)/t9-/m0/s1
InChIKey: BAWQVTYFUSCRSF-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1cccc(c1NC(=O)N2CCCC(C2)C(=O)N)Cl
CACTVS 3.385COc1cccc(Cl)c1NC(=O)N2CCC[C@@H](C2)C(N)=O
CACTVS 3.385COc1cccc(Cl)c1NC(=O)N2CCC[CH](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0COc1cccc(c1NC(=O)N2CCC[C@@H](C2)C(=O)N)Cl
ACDLabs 14.52O=C(Nc1c(OC)cccc1Cl)N1CCCC(C1)C(N)=O
Name:(3S)-N~1~-(2-chloro-6-methoxyphenyl)piperidine-1,3-dicarboxamide
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).