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BioLiP

PDB CCD ID: X1N
Number of entries in BioLiP: 2
Chemical formula: C16 H13 N5 O2 S
InChI: InChI=1S/C16H13N5O2S/c1-9-18-13-6-5-10-8-17-16(20-14(10)15(13)24-9)19-11-3-2-4-12(7-11)21(22)23/h2,4,7-8H,3,5-6H2,1H3/b19-11-
InChIKey: CMWWYSDXIZEJPA-ODLFYWEKSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)C=4C=CCC(=N\c1ncc3c(n1)c2sc(nc2CC3)C)\C=4
OpenEye OEToolkits 1.6.1Cc1nc2c(s1)-c3c(cnc(n3)N=C4CC=CC(=C4)[N+](=O)[O-])CC2
CACTVS 3.352Cc1sc2c(CCc3cnc(N=C4CC=CC(=C4)[N+]([O-])=O)nc23)n1
Name:2-METHYL-N-[(1Z)-3-NITROCYCLOHEXA-2,4-DIEN-1-YLIDENE]-4,5-DIHYDRO[1,3]THIAZOLO[4,5-H]QUINAZOLIN-8-AMINE
ZINC: ZINC000103560728

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).
  • 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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