BioLiP

PDB

BioLiP

PDB CCD ID:

A1A42

Number of entries in BioLiP:

Chemical formula:

C16 H18 N2 O5

InChI:

InChI=1S/C16H18N2O5/c1-9-2-3-11(16(21)22)7-18(9)15(20)10-4-5-12-13(6-10)23-8-14(19)17-12/h4-6,9,11H,2-3,7-8H2,1H3,(H,17,19)(H,21,22)/t9-,11+/m0/s1

InChIKey:

LNIUEVJJANKPAY-GXSJLCMTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC1CCC(CN1C(=O)c2ccc3c(c2)OCC(=O)N3)C(=O)O
CACTVS 3.385	C[C@H]1CC[C@H](CN1C(=O)c2ccc3NC(=O)COc3c2)C(O)=O
ACDLabs 14.52	O=C(O)C1CCC(C)N(C1)C(=O)c1ccc2NC(=O)COc2c1
CACTVS 3.385	C[CH]1CC[CH](CN1C(=O)c2ccc3NC(=O)COc3c2)C(O)=O
OpenEye OEToolkits 3.1.0.0	C[C@H]1CC[C@H](CN1C(=O)c2ccc3c(c2)OCC(=O)N3)C(=O)O

Name:

(3R,6S)-6-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)piperidine-3-carboxylic acid

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).