BioLiP

PDB

BioLiP

PDB CCD ID:

ZB9

Number of entries in BioLiP:

Chemical formula:

C20 H22 Cl2 N6 O

InChI:

InChI=1S/C20H22Cl2N6O/c1-27(20-17-4-5-23-19(17)25-12-26-20)16-3-2-6-28(11-16)18(29)10-24-15-8-13(21)7-14(22)9-15/h4-5,7-9,12,16,24H,2-3,6,10-11H2,1H3,(H,23,25,26)/t16-/m1/s1

InChIKey:

RXWBGONJVWQVFN-MRXNPFEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN([CH]1CCCN(C1)C(=O)CNc2cc(Cl)cc(Cl)c2)c3ncnc4[nH]ccc34
CACTVS 3.385	CN([C@@H]1CCCN(C1)C(=O)CNc2cc(Cl)cc(Cl)c2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.7	CN(c1c2cc[nH]c2ncn1)[C@@H]3CCCN(C3)C(=O)CNc4cc(cc(c4)Cl)Cl
ACDLabs 12.01	O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCC(C1)N(C)c1ncnc2[NH]ccc21
OpenEye OEToolkits 2.0.7	CN(c1c2cc[nH]c2ncn1)C3CCCN(C3)C(=O)CNc4cc(cc(c4)Cl)Cl

Name:

2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one

ChEMBL:

CHEMBL5276931

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).