SEQ2FUN

BioLiP

PDB CCD ID: A1BP7
Number of entries in BioLiP: 1
Chemical formula: C16 H19 Cl N2 O3
InChI: InChI=1S/C16H19ClN2O3/c17-11-3-4-14-13(8-11)12(5-7-22-14)16(21)19-6-1-2-10(9-19)15(18)20/h3-4,8,10,12H,1-2,5-7,9H2,(H2,18,20)/t10-,12+/m0/s1
InChIKey: BPTVIAUUXZRLLA-CMPLNLGQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)[CH]1CCCN(C1)C(=O)[CH]2CCOc3ccc(Cl)cc23
ACDLabs 14.52NC(=O)C1CCCN(C1)C(=O)C1CCOc2ccc(Cl)cc21
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1Cl)[C@H](CCO2)C(=O)N3CCC[C@@H](C3)C(=O)N
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2CCOc3ccc(Cl)cc23
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1Cl)C(CCO2)C(=O)N3CCCC(C3)C(=O)N
Name:(3S)-1-[(4R)-6-chloro-3,4-dihydro-2H-1-benzopyran-4-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).