BioLiP

PDB

BioLiP

PDB CCD ID:

X20

Number of entries in BioLiP:

Chemical formula:

C24 H24 Cl N5 O4

InChI:

InChI=1S/C24H24ClN5O4/c1-24(2,3)34-23(32)30-18-10-21(27-11-15(18)9-19(30)20-12-26-13-33-20)28-17-7-6-14(8-16(17)25)22(31)29(4)5/h6-13H,1-5H3,(H,27,28)

InChIKey:

VGVIWBCNXYVLQY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnco3)Nc4ccc(cc4Cl)C(=O)N(C)C
CACTVS 3.385	CN(C)C(=O)c1ccc(Nc2cc3n(C(=O)OC(C)(C)C)c(cc3cn2)c4ocnc4)c(Cl)c1
ACDLabs 12.01	O=C(N(C)C)c1ccc(c(Cl)c1)Nc4ncc3c(n(c(c2ocnc2)c3)C(=O)OC(C)(C)C)c4

Name:

tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate

ChEMBL:

CHEMBL3109940

ZINC:

ZINC000095920983

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).