BioLiP

PDB

BioLiP

PDB CCD ID:

E2X

Number of entries in BioLiP:

Chemical formula:

C19 H23 Cl N4 O

InChI:

InChI=1S/C19H23ClN4O/c20-14-9-17-18(10-15(14)21)25-19-12-23-7-5-16(19)24(17)8-2-4-13-3-1-6-22-11-13/h5,7,9-10,12-13,22H,1-4,6,8,11,21H2/t13-/m0/s1

InChIKey:

BAZHJGICWCQPTH-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cncc2c1N(c3cc(c(cc3O2)N)Cl)CCC[C@@H]4CCCNC4
CACTVS 3.385	Nc1cc2Oc3cnccc3N(CCC[CH]4CCCNC4)c2cc1Cl
OpenEye OEToolkits 2.0.7	c1cncc2c1N(c3cc(c(cc3O2)N)Cl)CCCC4CCCNC4
CACTVS 3.385	Nc1cc2Oc3cnccc3N(CCC[C@@H]4CCCNC4)c2cc1Cl

Name:

7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazin-8-amine

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).