BioLiP

PDB

BioLiP

PDB CCD ID:

921

Number of entries in BioLiP:

Chemical formula:

C30 H35 N3 O2

InChI:

InChI=1S/C30H35N3O2/c1-23(2)18-21-33(27-8-7-11-29(22-27)35-28-9-5-4-6-10-28)30(34)32(3)26-14-12-24(13-15-26)25-16-19-31-20-17-25/h4-11,16-20,22,24,26H,12-15,21H2,1-3H3/t24-,26-

InChIKey:

ZAXRBGRMBUAKGI-YOCNBXQISA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C2CC(c1ccncc1)CCC2N(C(=O)N(C\C=C(\C)C)c4cccc(Oc3ccccc3)c4)C
CACTVS 3.385	CN([C@H]1CC[C@@H](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(Oc4ccccc4)c3
OpenEye OEToolkits 2.0.6	CC(=CCN(c1cccc(c1)Oc2ccccc2)C(=O)N(C)C3CCC(CC3)c4ccncc4)C
CACTVS 3.385	CN([CH]1CC[CH](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(Oc4ccccc4)c3

Name:

N-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl)-N-[trans-4-(pyridin-4-yl)cyclohexyl]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).