BioLiP

PDB

BioLiP

PDB CCD ID:

U1L

Number of entries in BioLiP:

Chemical formula:

C15 H17 N5 O3

InChI:

InChI=1S/C15H17N5O3/c1-3-8-16-15(22)13-18-11-7-5-4-6-10(11)12(19-13)17-9(2)14(21)20-23/h3-7,9,23H,1,8H2,2H3,(H,16,22)(H,20,21)(H,17,18,19)/t9-/m0/s1

InChIKey:

ISWZNEONBBEJIZ-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](Nc1nc(nc2ccccc12)C(=O)NCC=C)C(=O)NO
CACTVS 3.385	C[CH](Nc1nc(nc2ccccc12)C(=O)NCC=C)C(=O)NO
OpenEye OEToolkits 2.0.7	C[C@@H](C(=O)NO)Nc1c2ccccc2nc(n1)C(=O)NCC=C
OpenEye OEToolkits 2.0.7	CC(C(=O)NO)Nc1c2ccccc2nc(n1)C(=O)NCC=C

Name:

4-[[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-~{N}-prop-2-enyl-quinazoline-2-carboxamide

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).