SEQ2FUN

BioLiP

PDB CCD ID: A1BQB
Number of entries in BioLiP: 2
Chemical formula: C16 H20 N2 O3
InChI: InChI=1S/C16H20N2O3/c17-15(20)11-4-2-8-18(9-11)16(21)12-7-6-10-3-1-5-13(19)14(10)12/h1,3,5,11-12,19H,2,4,6-9H2,(H2,17,20)/t11-,12+/m0/s1
InChIKey: ICZSVGPDCFQROW-NWDGAFQWSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C(C1CCc2cccc(O)c21)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0c1cc2c(c(c1)O)[C@@H](CC2)C(=O)N3CCC[C@@H](C3)C(=O)N
CACTVS 3.385NC(=O)[CH]1CCCN(C1)C(=O)[CH]2CCc3cccc(O)c23
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H]2CCc3cccc(O)c23
OpenEye OEToolkits 3.1.0.0c1cc2c(c(c1)O)C(CC2)C(=O)N3CCCC(C3)C(=O)N
Name:(3S)-1-[(1R)-7-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]piperidine-3-carboxamide
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).