BioLiP

PDB

BioLiP

PDB CCD ID:

E2O

Number of entries in BioLiP:

Chemical formula:

C19 H22 Cl N3 O

InChI:

InChI=1S/C19H22ClN3O/c20-15-5-6-18-17(11-15)23(16-7-9-22-13-19(16)24-18)10-2-4-14-3-1-8-21-12-14/h5-7,9,11,13-14,21H,1-4,8,10,12H2/t14-/m0/s1

InChIKey:

AIRHAMAPWMWFAI-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc2Oc3cnccc3N(CCC[C@@H]4CCCNC4)c2c1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)N(c3ccncc3O2)CCC[C@@H]4CCCNC4
CACTVS 3.385	Clc1ccc2Oc3cnccc3N(CCC[CH]4CCCNC4)c2c1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)N(c3ccncc3O2)CCCC4CCCNC4

Name:

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

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).