BioLiP

PDB

BioLiP

PDB CCD ID:

U8L

Number of entries in BioLiP:

Chemical formula:

C30 H23 N O5

InChI:

InChI=1S/C30H23NO5/c1-17-15-25(36-2)18-9-5-3-4-6-12-22(26(17)21(18)16-32)31-23-13-14-24(33)28-27(23)29(34)19-10-7-8-11-20(19)30(28)35/h7-8,10-11,13-16,18,21-22,31,33H,3-4H2,1-2H3/t18-,21-,22-/m0/s1

InChIKey:

NLNOIBOHBHXKKN-NYVOZVTQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=C2[C@H](C#CCCC#C[C@@H]([C@@H]2C=O)C(=C1)OC)Nc3ccc(c4c3C(=O)c5ccccc5C4=O)O
CACTVS 3.385	COC1=CC(=C2[CH](Nc3ccc(O)c4C(=O)c5ccccc5C(=O)c34)C#CCCC#C[CH]1[CH]2C=O)C
CACTVS 3.385	COC1=CC(=C2[C@@H](Nc3ccc(O)c4C(=O)c5ccccc5C(=O)c34)C#CCCC#C[C@H]1[C@@H]2C=O)C
OpenEye OEToolkits 2.0.7	CC1=C2C(C#CCCC#CC(C2C=O)C(=C1)OC)Nc3ccc(c4c3C(=O)c5ccccc5C4=O)O
ACDLabs 12.01	Oc1ccc(NC2C#CCCC#CC3C(=CC(C)=C2C3C=O)OC)c2c1C(=O)c1ccccc1C2=O

Name:

(1R,8S,13S)-8-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-12-methoxy-10-methylbicyclo[7.3.1]trideca-9,11-diene-2,6-diyne-13-carbaldehyde

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).