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BioLiP

PDB CCD ID: E7W
Number of entries in BioLiP: 1
Chemical formula: C22 H25 N5 O2
InChI: InChI=1S/C22H25N5O2/c23-13-14-6-5-7-15(12-14)24-20-16-8-1-3-10-18(16)25-22(27-20)26-19-11-4-2-9-17(19)21(28)29/h1,3,5-8,10,12,17,19H,2,4,9,11,13,23H2,(H,28,29)(H2,24,25,26,27)/t17-,19+/m1/s1
InChIKey: HGCXJWRMCKMKEG-MJGOQNOKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(nc(n2)NC3CCCCC3C(=O)O)Nc4cccc(c4)CN
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(nc(n2)N[C@H]3CCCC[C@H]3C(=O)O)Nc4cccc(c4)CN
CACTVS 3.385NCc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3C(O)=O)nc4ccccc24)c1
CACTVS 3.385NCc1cccc(Nc2nc(N[CH]3CCCC[CH]3C(O)=O)nc4ccccc24)c1
Name:(1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
ChEMBL: CHEMBL4163988
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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