BioLiP

PDB

BioLiP

PDB CCD ID:

OZN

Number of entries in BioLiP:

Chemical formula:

C25 H31 Cl N9 O

InChI:

InChI=1S/C25H31ClN9O/c1-16-23(17(2)35(31-16)18-8-11-33(12-9-18)15-22(36)32(3)4)29-25-27-14-20(26)24(30-25)19-13-28-34-10-6-5-7-21(19)34/h5-7,10,13-14,18H,8-9,11-12,15H2,1-4H3,(H2,27,29,30)/b24-19-

InChIKey:

AMADJQZSXUFWNT-CLCOLTQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=O)CN1CCC(CC1)n2nc(C)c(NC3=NC=C(Cl)\C(N3)=C4/C=Nn5ccccc45)c2C
CACTVS 3.385	CN(C)C(=O)CN1CCC(CC1)n2nc(C)c(NC3=NC=C(Cl)C(N3)=C4C=Nn5ccccc45)c2C
OpenEye OEToolkits 1.7.6	Cc1c(c(n(n1)C2CCN(CC2)CC(=O)N(C)C)C)NC3=NC=C(/C(=C/4\C=N[N]5=C4C=CC=C5)/N3)Cl
OpenEye OEToolkits 1.7.6	Cc1c(c(n(n1)C2CCN(CC2)CC(=O)N(C)C)C)NC3=NC=C(C(=C4C=N[N]5=C4C=CC=C5)N3)Cl

Name:

2-[4-[4-[[(6Z)-5-chloranyl-6-pyrazolo[1,5-a]pyridin-3-ylidene-1H-pyrimidin-2-yl]amino]-3,5-dimethyl-pyrazol-1-yl]piperidin-1-yl]-N,N-dimethyl-ethanamide

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).