SEQ2FUN

BioLiP

PDB CCD ID: A1BSH
Number of entries in BioLiP: 2
Chemical formula: C16 H19 Br N2 O2
InChI: InChI=1S/C16H19BrN2O2/c17-13-5-1-3-10-6-7-12(14(10)13)16(21)19-8-2-4-11(9-19)15(18)20/h1,3,5,11-12H,2,4,6-9H2,(H2,18,20)/t11-,12?/m0/s1
InChIKey: AXUVEMNCADPROP-PXYINDEMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc2c(c(c1)Br)C(CC2)C(=O)N3CCCC(C3)C(=O)N
CACTVS 3.385NC(=O)[CH]1CCCN(C1)C(=O)[CH]2CCc3cccc(Br)c23
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2CCc3cccc(Br)c23
OpenEye OEToolkits 3.1.0.0c1cc2c(c(c1)Br)[C@H](CC2)C(=O)N3CCC[C@@H](C3)C(=O)N
ACDLabs 14.52O=C(C1CCc2cccc(Br)c21)N1CCCC(C1)C(N)=O
Name:(3S)-1-[(1R)-7-bromo-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).