BioLiP

PDB

BioLiP

PDB CCD ID:

E7W

Number of entries in BioLiP:

Chemical formula:

C22 H25 N5 O2

InChI:

InChI=1S/C22H25N5O2/c23-13-14-6-5-7-15(12-14)24-20-16-8-1-3-10-18(16)25-22(27-20)26-19-11-4-2-9-17(19)21(28)29/h1,3,5-8,10,12,17,19H,2,4,9,11,13,23H2,(H,28,29)(H2,24,25,26,27)/t17-,19+/m1/s1

InChIKey:

HGCXJWRMCKMKEG-MJGOQNOKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)c(nc(n2)NC3CCCCC3C(=O)O)Nc4cccc(c4)CN
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)c(nc(n2)N[C@H]3CCCC[C@H]3C(=O)O)Nc4cccc(c4)CN
CACTVS 3.385	NCc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3C(O)=O)nc4ccccc24)c1
CACTVS 3.385	NCc1cccc(Nc2nc(N[CH]3CCCC[CH]3C(O)=O)nc4ccccc24)c1

Name:

(1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid

ChEMBL:

CHEMBL4163988

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).