SEQ2FUN

BioLiP

PDB CCD ID: A1IDO
Number of entries in BioLiP: 1
Chemical formula: C21 H23 Cl N2 O2
InChI: InChI=1S/C21H23ClN2O2/c1-2-21(25)24(14-15-3-5-16(22)6-4-15)18-8-11-19(12-9-18)26-20-10-7-17(23)13-20/h2-6,8-9,11-12,17,20H,1,7,10,13-14,23H2/t17-,20-/m1/s1
InChIKey: RCIGCKKIWRZXFW-YLJYHZDGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H]1CC[C@H](C1)Oc2ccc(cc2)N(Cc3ccc(Cl)cc3)C(=O)C=C
OpenEye OEToolkits 2.0.7C=CC(=O)N(Cc1ccc(cc1)Cl)c2ccc(cc2)O[C@@H]3CC[C@H](C3)N
OpenEye OEToolkits 2.0.7C=CC(=O)N(Cc1ccc(cc1)Cl)c2ccc(cc2)OC3CCC(C3)N
CACTVS 3.385N[CH]1CC[CH](C1)Oc2ccc(cc2)N(Cc3ccc(Cl)cc3)C(=O)C=C
Name:~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(4-chlorophenyl)methyl]prop-2-enamide
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).