BioLiP

PDB

BioLiP

PDB CCD ID:

A1B14

Number of entries in BioLiP:

Chemical formula:

C16 H20 Cl N3 O3

InChI:

InChI=1S/C16H20ClN3O3/c17-12-3-4-14-13(8-12)19(6-7-23-14)10-15(21)20-5-1-2-11(9-20)16(18)22/h3-4,8,11H,1-2,5-7,9-10H2,(H2,18,22)/t11-/m0/s1

InChIKey:

IOHMNWTYJRXITL-NSHDSACASA-N

SMILES:

Software	SMILES
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)CN1CCOc2ccc(Cl)cc21
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)CN2CCOc3ccc(Cl)cc23
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1Cl)N(CCO2)CC(=O)N3CCCC(C3)C(=O)N
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)CN2CCOc3ccc(Cl)cc23
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1Cl)N(CCO2)CC(=O)N3CCC[C@@H](C3)C(=O)N

Name:

(3S)-1-[(6-chloro-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxamide

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).