BioLiP

PDB

BioLiP

PDB CCD ID:

B7V

Number of entries in BioLiP:

Chemical formula:

C17 H18 Cl N5 O3

InChI:

InChI=1S/C17H18ClN5O3/c1-25-15-6-11(2-3-13(15)18)21-17-12(16(20)24)8-23(22-17)14-9-26-5-4-10(14)7-19/h2-3,6,8,10,14H,4-5,9H2,1H3,(H2,20,24)(H,21,22)/t10-,14+/m1/s1

InChIKey:

MFWQXZZXOUIDTN-YGRLFVJLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1cc(ccc1Cl)Nc2c(cn(n2)C3COCCC3C#N)C(=O)N
OpenEye OEToolkits 2.0.6	COc1cc(ccc1Cl)Nc2c(cn(n2)[C@H]3COCC[C@@H]3C#N)C(=O)N
CACTVS 3.385	COc1cc(Nc2nn(cc2C(N)=O)[C@H]3COCC[C@@H]3C#N)ccc1Cl
ACDLabs 12.01	C(c2cn(C1C(CCOC1)C#N)nc2Nc3cc(OC)c(cc3)Cl)(N)=O
CACTVS 3.385	COc1cc(Nc2nn(cc2C(N)=O)[CH]3COCC[CH]3C#N)ccc1Cl

Name:

3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide

ChEMBL:

CHEMBL4071005

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).