SEQ2FUN

BioLiP

PDB CCD ID: A1B3X
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N3 O3
InChI: InChI=1S/C17H21N3O3/c1-11(21)20-14-7-3-2-5-12(14)9-15(20)17(23)19-8-4-6-13(10-19)16(18)22/h2-3,5,7,13,15H,4,6,8-10H2,1H3,(H2,18,22)/t13-,15?/m0/s1
InChIKey: NNSQUXOVPSSSEM-CFMCSPIPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(=O)N1c2ccccc2CC1C(=O)N3CCCC(C3)C(=O)N
CACTVS 3.385CC(=O)N1[C@H](Cc2ccccc12)C(=O)N3CCC[C@@H](C3)C(N)=O
CACTVS 3.385CC(=O)N1[CH](Cc2ccccc12)C(=O)N3CCC[CH](C3)C(N)=O
ACDLabs 14.52O=C(C1Cc2ccccc2N1C(C)=O)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0CC(=O)N1c2ccccc2C[C@@H]1C(=O)N3CCC[C@@H](C3)C(=O)N
Name:(3S)-1-[(2S)-1-acetyl-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).