BioLiP

PDB

BioLiP

PDB CCD ID:

QS7

Number of entries in BioLiP:

Chemical formula:

C23 H23 Cl2 N5 O5

InChI:

InChI=1S/C23H23Cl2N5O5/c1-5-17(31)27-13-9-35-10-14(13)28-23-26-8-11-6-12(22(32)30(2)21(11)29-23)18-19(24)15(33-3)7-16(34-4)20(18)25/h5-8,13-14H,1,9-10H2,2-4H3,(H,27,31)(H,26,28,29)/t13-,14+/m0/s1

InChIKey:

ZIJVLVUPDVUSMA-UONOGXRCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c13nc(ncc1C=C(c2c(c(OC)cc(c2Cl)OC)Cl)C(N3C)=O)NC4C(COC4)NC(=O)[C@H]=C
OpenEye OEToolkits 2.0.7	CN1c2c(cnc(n2)N[C@@H]3COC[C@@H]3NC(=O)C=C)C=C(C1=O)c4c(c(cc(c4Cl)OC)OC)Cl
CACTVS 3.385	COc1cc(OC)c(Cl)c(c1Cl)C2=Cc3cnc(N[CH]4COC[CH]4NC(=O)C=C)nc3N(C)C2=O
OpenEye OEToolkits 2.0.7	CN1c2c(cnc(n2)NC3COCC3NC(=O)C=C)C=C(C1=O)c4c(c(cc(c4Cl)OC)OC)Cl
CACTVS 3.385	COc1cc(OC)c(Cl)c(c1Cl)C2=Cc3cnc(N[C@@H]4COC[C@@H]4NC(=O)C=C)nc3N(C)C2=O

Name:

N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide

ChEMBL:

CHEMBL4761518

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).