BioLiP

PDB

BioLiP

PDB CCD ID:

G6O

Number of entries in BioLiP:

Chemical formula:

C14 H19 N O3

InChI:

InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3/t12-,14-/m1/s1

InChIKey:

YOILXOMTHPUMRG-TZMCWYRMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCN1CCO[C@H]2[C@H]1COc3ccc(O)cc23
OpenEye OEToolkits 2.0.7	CCCN1CCOC2C1COc3c2cc(cc3)O
OpenEye OEToolkits 2.0.7	CCCN1CCO[C@H]2[C@H]1COc3c2cc(cc3)O
CACTVS 3.385	CCCN1CCO[CH]2[CH]1COc3ccc(O)cc23

Name:

(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol

ChEMBL:

CHEMBL70565

ZINC:

ZINC000025726114

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).