SEQ2FUN

BioLiP

PDB CCD ID: A1B2M
Number of entries in BioLiP: 2
Chemical formula: C16 H21 N3 O2 S
InChI: InChI=1S/C16H21N3O2S/c17-15(20)12-5-2-8-19(10-12)16(21)18-13-7-1-4-11-6-3-9-22-14(11)13/h1,4,7,12H,2-3,5-6,8-10H2,(H2,17,20)(H,18,21)/t12-/m0/s1
InChIKey: OARBYSRMZQWEJK-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52NC(=O)C1CCCN(C1)C(=O)Nc1cccc2CCCSc12
CACTVS 3.385NC(=O)[CH]1CCCN(C1)C(=O)Nc2cccc3CCCSc23
OpenEye OEToolkits 3.1.0.0c1cc2c(c(c1)NC(=O)N3CCCC(C3)C(=O)N)SCCC2
OpenEye OEToolkits 3.1.0.0c1cc2c(c(c1)NC(=O)N3CCC[C@@H](C3)C(=O)N)SCCC2
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)C(=O)Nc2cccc3CCCSc23
Name:(3S)-N~1~-(3,4-dihydro-2H-1-benzothiopyran-8-yl)piperidine-1,3-dicarboxamide
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).