BioLiP

PDB

BioLiP

PDB CCD ID:

LWH

Number of entries in BioLiP:

Chemical formula:

C21 H20 N6 O

InChI:

InChI=1S/C21H20N6O/c28-19-6-5-13(17-8-10-23-27-17)11-16(19)21-25-18-4-2-1-3-15(18)20(26-21)24-14-7-9-22-12-14/h1-6,8,10-11,14,22,28H,7,9,12H2,(H,23,27)(H,24,25,26)/t14-/m0/s1

InChIKey:

DZNFGQDAMCNMLC-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	c1ccc2c(c1)c(nc(n2)c3cc(ccc3O)c4ccn[nH]4)NC5CCNC5
CACTVS 3.352	Oc1ccc(cc1c2nc(N[CH]3CCNC3)c4ccccc4n2)c5[nH]ncc5
CACTVS 3.352	Oc1ccc(cc1c2nc(N[C@H]3CCNC3)c4ccccc4n2)c5[nH]ncc5
ACDLabs 10.04	n1c(nc3c(c1NC2CCNC2)cccc3)c5cc(c4ccnn4)ccc5O
OpenEye OEToolkits 1.6.1	c1ccc2c(c1)c(nc(n2)c3cc(ccc3O)c4ccn[nH]4)N[C@H]5CCNC5

Name:

4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol

ChEMBL:

CHEMBL1234108

ZINC:

ZINC000058639130

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).