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BioLiP

PDB CCD ID: DD3
Number of entries in BioLiP: 2
Chemical formula: C16 H15 Cl N4 O
InChI: InChI=1S/C16H15ClN4O/c1-9(10-4-2-5-11(17)8-10)22-13-7-3-6-12-14(13)15(18)21-16(19)20-12/h2-9H,1H3,(H4,18,19,20,21)/t9-/m0/s1
InChIKey: IDHINEMSCUFEIP-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](c1cccc(c1)Cl)Oc2cccc3c2c(nc(n3)N)N
CACTVS 3.341C[CH](Oc1cccc2nc(N)nc(N)c12)c3cccc(Cl)c3
CACTVS 3.341C[C@H](Oc1cccc2nc(N)nc(N)c12)c3cccc(Cl)c3
ACDLabs 10.04Clc1cccc(c1)C(Oc3c2c(nc(nc2N)N)ccc3)C
OpenEye OEToolkits 1.5.0CC(c1cccc(c1)Cl)Oc2cccc3c2c(nc(n3)N)N
Name:5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine
ChEMBL: CHEMBL253976
DrugBank: DB07644
ZINC: ZINC000028971518
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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