BioLiP

PDB

BioLiP

PDB CCD ID:

S0A

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O

InChI:

InChI=1S/C12H16N2O/c1-9(10-7-8-10)13-12(15)14-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H2,13,14,15)/t9-/m1/s1

InChIKey:

VBBOGUVAPQGDSX-SECBINFHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1ccccc1)NC(C)C2CC2
OpenEye OEToolkits 1.7.6	C[C@H](C1CC1)NC(=O)Nc2ccccc2
OpenEye OEToolkits 1.7.6	CC(C1CC1)NC(=O)Nc2ccccc2
CACTVS 3.385	C[CH](NC(=O)Nc1ccccc1)C2CC2
CACTVS 3.385	C[C@@H](NC(=O)Nc1ccccc1)C2CC2

Name:

1-[(1R)-1-cyclopropylethyl]-3-phenylurea

ZINC:

ZINC000010109382

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).