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BioLiP

PDB CCD ID: O4S
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.385CCc1ccc(CNC(=O)CN2C(=O)[C@H]3CCCCN3c4ccc(cc24)C(=O)N5CCCC5)cc1
ACDLabs 12.01C2(N(c1cc(ccc1N3CCCCC23)C(N4CCCC4)=O)CC(NCc5ccc(CC)cc5)=O)=O
OpenEye OEToolkits 2.0.7CCc1ccc(cc1)CNC(=O)CN2c3cc(ccc3N4CCCC[C@@H]4C2=O)C(=O)N5CCCC5
CACTVS 3.385CCc1ccc(CNC(=O)CN2C(=O)[CH]3CCCCN3c4ccc(cc24)C(=O)N5CCCC5)cc1
OpenEye OEToolkits 2.0.7CCc1ccc(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, Peter L 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).

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