BioLiP

PDB

BioLiP

PDB CCD ID:

FD9

Number of entries in BioLiP:

Chemical formula:

C26 H25 N5 O3

InChI:

InChI=1S/C26H25N5O3/c1-16-23(17(2)34-30-16)15-31-14-18(13-27)22-12-21(9-10-25(22)31)33-20-7-5-19(6-8-20)29-26(32)24-4-3-11-28-24/h5-10,12,14,24,28H,3-4,11,15H2,1-2H3,(H,29,32)/t24-/m0/s1

InChIKey:

NDIKFKQBWGMLCA-DEOSSOPVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c(c(on1)C)Cn2cc(c3c2ccc(c3)Oc4ccc(cc4)NC(=O)[C@@H]5CCCN5)C#N
OpenEye OEToolkits 1.7.6	Cc1c(c(on1)C)Cn2cc(c3c2ccc(c3)Oc4ccc(cc4)NC(=O)C5CCCN5)C#N
CACTVS 3.385	Cc1onc(C)c1Cn2cc(C#N)c3cc(Oc4ccc(NC(=O)[CH]5CCCN5)cc4)ccc23
CACTVS 3.385	Cc1onc(C)c1Cn2cc(C#N)c3cc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)ccc23

Name:

(2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide

ChEMBL:

CHEMBL3422676

ZINC:

ZINC000231375061

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).