BioLiP

PDB

BioLiP

PDB CCD ID:

M97

Number of entries in BioLiP:

Chemical formula:

C23 H16 N3 O2

InChI:

InChI=1S/C23H15N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-12,19-20,24H/p+1/t19-,20-/m0/s1

InChIKey:

DVSVKPFSHABFPS-PMACEKPBSA-O

SMILES:

Software	SMILES
CACTVS 3.370	O=C1NC(=O)[C@H]([C@@H]1c2c[nH]c3ccccc23)C4=C[n+]5cccc6cccc4c56
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)c(c[nH]2)[C@H]3[C@@H](C(=O)NC3=O)C4=C[n+]5cccc6c5c4ccc6
CACTVS 3.370	O=C1NC(=O)[CH]([CH]1c2c[nH]c3ccccc23)C4=C[n+]5cccc6cccc4c56
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)c(c[nH]2)C3C(C(=O)NC3=O)C4=C[n+]5cccc6c5c4ccc6
ACDLabs 12.01	O=C6NC(=O)C(C=3c1c2c(ccc1)ccc[n+]2C=3)C6c4cnc5ccccc45

Name:

1-[(3R,4R)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]pyrrolo[3,2,1-ij]quinolinium

ZINC:

ZINC000066157033

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).