BioLiP

PDB

BioLiP

PDB CCD ID:

A1ASX

Number of entries in BioLiP:

Chemical formula:

C20 H23 N5 O

InChI:

InChI=1S/C20H23N5O/c1-14-13-25(12-4-11-21-14)19-17-5-2-3-6-18(17)23-20(24-19)22-15-7-9-16(26)10-8-15/h2-3,5-10,14,21,26H,4,11-13H2,1H3,(H,22,23,24)/t14-/m0/s1

InChIKey:

MZXNOYZAEVMSBY-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CN(CCCN1)c2nc(Nc3ccc(O)cc3)nc4ccccc24
OpenEye OEToolkits 2.0.7	C[C@H]1CN(CCCN1)c2c3ccccc3nc(n2)Nc4ccc(cc4)O
OpenEye OEToolkits 2.0.7	CC1CN(CCCN1)c2c3ccccc3nc(n2)Nc4ccc(cc4)O
ACDLabs 12.01	Oc1ccc(cc1)Nc1nc(c2ccccc2n1)N1CCCNC(C)C1
CACTVS 3.385	C[C@H]1CN(CCCN1)c2nc(Nc3ccc(O)cc3)nc4ccccc24

Name:

4-({4-[(3S)-3-methyl-1,4-diazepan-1-yl]quinazolin-2-yl}amino)phenol

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).