SEQ2FUN

BioLiP

PDB CCD ID: A1B2A
Number of entries in BioLiP: 2
Chemical formula: C16 H21 N3 O2
InChI: InChI=1S/C16H21N3O2/c1-18-13-7-3-2-5-11(13)9-14(18)16(21)19-8-4-6-12(10-19)15(17)20/h2-3,5,7,12,14H,4,6,8-10H2,1H3,(H2,17,20)/t12-,14+/m0/s1
InChIKey: FQLFBKZMFUCKAK-GXTWGEPZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1[CH](Cc2ccccc12)C(=O)N3CCC[CH](C3)C(N)=O
ACDLabs 14.52O=C(C1Cc2ccccc2N1C)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0CN1c2ccccc2CC1C(=O)N3CCCC(C3)C(=O)N
OpenEye OEToolkits 3.1.0.0CN1c2ccccc2C[C@@H]1C(=O)N3CCC[C@@H](C3)C(=O)N
CACTVS 3.385CN1[C@H](Cc2ccccc12)C(=O)N3CCC[C@@H](C3)C(N)=O
Name:(3S)-1-[(2R)-1-methyl-2,3-dihydro-1H-indole-2-carbonyl]piperidine-3-carboxamide (non-preferred name)
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).