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BioLiP

PDB CCD ID: P5C
Number of entries in BioLiP: 1
Chemical formula: C18 H24 N6 O
InChI: InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1
InChIKey: NZNTWOVDIXCHHS-LSDHHAIUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cccc(c1)Nc2c(cnc(n2)N[C@@H]3CCCC[C@@H]3N)C(=O)N
OpenEye OEToolkits 1.5.0Cc1cccc(c1)Nc2c(cnc(n2)NC3CCCCC3N)C(=O)N
CACTVS 3.341Cc1cccc(Nc2nc(N[CH]3CCCC[CH]3N)ncc2C(N)=O)c1
CACTVS 3.341Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1
ACDLabs 10.04O=C(c1cnc(nc1Nc2cc(ccc2)C)NC3C(N)CCCC3)N
Name:2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide
ChEMBL: CHEMBL1235110
DrugBank: DB08361
ZINC: ZINC000003941369
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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