SEQ2FUN

BioLiP

PDB CCD ID: A1IG3
Number of entries in BioLiP: 1
Chemical formula: C26 H31 N3 O3
InChI: InChI=1S/C26H31N3O3/c30-24-18-32-23-13-16-29(17-22(23)27-24)26(31)28-14-11-21(12-15-28)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21-23,25H,11-18H2,(H,27,30)
InChIKey: ARSYSYCENXVYHJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(c2ccccc2)C3CCN(CC3)C(=O)N4CCC5C(C4)NC(=O)CO5
CACTVS 3.385O=C1CO[CH]2CCN(C[CH]2N1)C(=O)N3CCC(CC3)C(c4ccccc4)c5ccccc5
CACTVS 3.385O=C1CO[C@H]2CCN(C[C@H]2N1)C(=O)N3CCC(CC3)C(c4ccccc4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(c2ccccc2)C3CCN(CC3)C(=O)N4CC[C@H]5[C@@H](C4)NC(=O)CO5
Name:(4aR,8aS)-6-[4-(diphenylmethyl)piperidin-1-yl]carbonyl-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;
(4aS,8aR)-6-(4-benzhydrylpiperidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
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).