BioLiP

PDB

BioLiP

PDB CCD ID:

4QI

Number of entries in BioLiP:

Chemical formula:

C18 H15 Cl N6 O2

InChI:

InChI=1S/C18H15ClN6O2/c19-9-8-20-25-15(9)16-14-11(5-3-6-12(14)26)21-17(23-16)24-18-22-10-4-1-2-7-13(10)27-18/h1-2,4,7-8,16H,3,5-6H2,(H,20,25)(H2,21,22,23,24)/t16-/m1/s1

InChIKey:

ORBGGGFENULXFO-MRXNPFEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cn[nH]c1[C@@H]2N=C(NC3=C2C(=O)CCC3)Nc4oc5ccccc5n4
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nc(o2)NC3=N[C@H](C4=C(N3)CCCC4=O)c5c(cn[nH]5)Cl
CACTVS 3.385	Clc1cn[nH]c1[CH]2N=C(NC3=C2C(=O)CCC3)Nc4oc5ccccc5n4
ACDLabs 12.01	Clc1cn[NH]c1C1N=C(NC=2CCCC(=O)C1=2)Nc1nc2ccccc2o1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nc(o2)NC3=NC(C4=C(N3)CCCC4=O)c5c(cn[nH]5)Cl

Name:

(4R)-2-[(1,3-benzoxazol-2-yl)amino]-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydroquinazolin-5(1H)-one

ZINC:

ZINC000095568041

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).