BioLiP

PDB

BioLiP

PDB CCD ID:

A1H8Y

Number of entries in BioLiP:

Chemical formula:

C30 H43 N3 O5

InChI:

InChI=1S/C30H43N3O5/c1-29-14-20-16-30(18-29,17-21(15-29)24-13-26(37-3)25(36-2)12-23(20)24)32-28(35)31-22-4-8-33(9-5-22)27(34)19-6-10-38-11-7-19/h12-13,19-22H,4-11,14-18H2,1-3H3,(H2,31,32,35)/t20-,21+,29-,30-

InChIKey:

VLPVTKWHYLFBTG-AMIQKGEKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC12C[C@@H]3CC(C1)(C[C@H](C2)c4c3cc(c(c4)OC)OC)NC(=O)NC5CCN(CC5)C(=O)C6CCOCC6
OpenEye OEToolkits 2.0.7	CC12CC3CC(C1)(CC(C2)c4c3cc(c(c4)OC)OC)NC(=O)NC5CCN(CC5)C(=O)C6CCOCC6
CACTVS 3.385	COc1cc2[CH]3CC4(C)C[CH](CC(C3)(C4)NC(=O)NC5CCN(CC5)C(=O)C6CCOCC6)c2cc1OC
CACTVS 3.385	COc1cc2[C@H]3CC4(C)C[C@H](CC(C3)(C4)NC(=O)NC5CCN(CC5)C(=O)C6CCOCC6)c2cc1OC

Name:

1-(2,3-dimethoxy-9-methyl-5,6,8,9,10,11-hexahydro-7H-5,9:7,11-dimethanobenzo[9]annulen-7-yl)-3-(1-(tetrahydro-2H-pyran-4-carbonyl)piperidin-4-yl)urea

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).