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BioLiP

PDB CCD ID: CY0
Number of entries in BioLiP: 0
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)Nc2c3cc(ccc3ncn2)NC(=O)CCSC[C@@H](C(=O)O)N
CACTVS 3.341N[C@@H](CSCCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)Nc2c3cc(ccc3ncn2)NC(=O)CCSCC(C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CSCCC(=O)Nc3cc1c(ncnc1Nc2ccccc2)cc3
CACTVS 3.341N[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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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