BioLiP

PDB

BioLiP

PDB CCD ID:

1RA

Number of entries in BioLiP:

Chemical formula:

C23 H23 N3 O4

InChI:

InChI=1S/C23H23N3O4/c1-3-30-23(29)26-11-10-15-6-7-17(13-20(15)26)22(28)25-19-12-16(5-4-14(19)2)21(27)24-18-8-9-18/h4-7,10-13,18H,3,8-9H2,1-2H3,(H,24,27)(H,25,28)

InChIKey:

SNCXIBOVAVIFGA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCOC(=O)n1ccc2ccc(cc12)C(=O)Nc3cc(ccc3C)C(=O)NC4CC4
ACDLabs 12.01	O=C(NC1CC1)c2cc(c(cc2)C)NC(=O)c3ccc4c(c3)n(cc4)C(=O)OCC
OpenEye OEToolkits 1.7.6	CCOC(=O)n1ccc2c1cc(cc2)C(=O)Nc3cc(ccc3C)C(=O)NC4CC4

Name:

ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1H-indole-1-carboxylate

ChEMBL:

CHEMBL2402005

ZINC:

ZINC000095921256

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).