BioLiP

PDB

BioLiP

PDB CCD ID:

CY0

Number of entries in BioLiP:

Chemical formula:

C20 H21 N5 O3 S

InChI:

InChI=1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/t16-/m0/s1

InChIKey:

NLVZTRZPMRTVRC-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)Nc2c3cc(ccc3ncn2)NC(=O)CCSC[C@@H](C(=O)O)N
CACTVS 3.341	N[C@@H](CSCCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1)C(O)=O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)Nc2c3cc(ccc3ncn2)NC(=O)CCSCC(C(=O)O)N
ACDLabs 10.04	O=C(O)C(N)CSCCC(=O)Nc3cc1c(ncnc1Nc2ccccc2)cc3
CACTVS 3.341	N[CH](CSCCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1)C(O)=O

Name:

S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-CYSTEINE

DrugBank:

DB07602

ZINC:

ZINC000053683101

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).