SEQ2FUN

BioLiP

PDB CCD ID: A1A0U
Number of entries in BioLiP: 1
Chemical formula: C24 H32 N2 O3
InChI: InChI=1S/C24H32N2O3/c1-28-23-12-7-17-14-19(6-5-18(17)15-23)24(25-29-2)20-4-3-13-26(16-20)21-8-10-22(27)11-9-21/h5-7,12,14-15,20-22,27H,3-4,8-11,13,16H2,1-2H3/b25-24-/t20-,21-,22+/m1/s1
InChIKey: HBEFVCXLBNQERU-VKIXPFCZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc2cc(ccc2c1)C(=NOC)C3CCCN(C3)C4CCC(CC4)O
CACTVS 3.385CON=C([CH]1CCCN(C1)[CH]2CC[CH](O)CC2)c3ccc4cc(OC)ccc4c3
ACDLabs 12.01COc1ccc2cc(ccc2c1)C(=N\OC)\C1CCCN(C1)C1CCC(O)CC1
CACTVS 3.385CO\N=C(/[C@@H]1CCCN(C1)[C@H]2CC[C@@H](O)CC2)c3ccc4cc(OC)ccc4c3
OpenEye OEToolkits 2.0.7COc1ccc2cc(ccc2c1)/C(=N/OC)/[C@@H]3CCCN(C3)C4CCC(CC4)O
Name:(1S,4s)-4-{(3R)-3-[(E)-(methoxyimino)(6-methoxynaphthalen-2-yl)methyl]piperidin-1-yl}cyclohexan-1-ol
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).