BioLiP

PDB

BioLiP

PDB CCD ID:

O4S

Number of entries in BioLiP:

Chemical formula:

C28 H34 N4 O3

InChI:

InChI=1S/C28H34N4O3/c1-2-20-8-10-21(11-9-20)18-29-26(33)19-32-25-17-22(27(34)30-14-5-6-15-30)12-13-23(25)31-16-4-3-7-24(31)28(32)35/h8-13,17,24H,2-7,14-16,18-19H2,1H3,(H,29,33)/t24-/m1/s1

InChIKey:

HPKMORZWWWMLAR-XMMPIXPASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1ccc(CNC(=O)CN2C(=O)[C@H]3CCCCN3c4ccc(cc24)C(=O)N5CCCC5)cc1
ACDLabs 12.01	C2(N(c1cc(ccc1N3CCCCC23)C(N4CCCC4)=O)CC(NCc5ccc(CC)cc5)=O)=O
OpenEye OEToolkits 2.0.7	CCc1ccc(cc1)CNC(=O)CN2c3cc(ccc3N4CCCC[C@@H]4C2=O)C(=O)N5CCCC5
CACTVS 3.385	CCc1ccc(CNC(=O)CN2C(=O)[CH]3CCCCN3c4ccc(cc24)C(=O)N5CCCC5)cc1
OpenEye OEToolkits 2.0.7	CCc1ccc(cc1)CNC(=O)CN2c3cc(ccc3N4CCCCC4C2=O)C(=O)N5CCCC5

Name:

N-[(4-ethylphenyl)methyl]-2-[(6aR)-6-oxo-3-(pyrrolidine-1-carbonyl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxalin-5-yl]acetamide

ZINC:

ZINC000008610804

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).