BioLiP

PDB

BioLiP

PDB CCD ID:

K2C

Number of entries in BioLiP:

Chemical formula:

C20 H13 N3 O

InChI:

InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)

InChIKey:

MEXUTNIFSHFQRG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O=C1NCc2c1c3c([nH]c4ccccc34)c5[nH]c6ccccc6c25
ACDLabs 10.04	O=C5c4c1c6c(nc1c3c(c2ccccc2n3)c4CN5)cccc6
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)C(=O)NC4

Name:

6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one

ChEMBL:

CHEMBL16958

DrugBank:

DB08036

ZINC:

ZINC000002560264

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).