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BioLiP

PDB CCD ID: 3RE
Number of entries in BioLiP: 1
Chemical formula: C18 H22 N6 O2
InChI: InChI=1S/C18H22N6O2/c1-10-13-9-14(15-7-8-20-23-15)17(25)24(16(13)22-18(19)21-10)11-3-5-12(26-2)6-4-11/h7-9,11-12H,3-6H2,1-2H3,(H,20,23)(H2,19,21,22)/t11-,12-
InChIKey: UDXSDTPXGCELRI-HAQNSBGRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CO[CH]1CC[CH](CC1)N2C(=O)C(=Cc3c(C)nc(N)nc23)c4cc[nH]n4
CACTVS 3.370CO[C@@H]1CC[C@H](CC1)N2C(=O)C(=Cc3c(C)nc(N)nc23)c4cc[nH]n4
OpenEye OEToolkits 1.7.0Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc[nH]n3)C4CCC(CC4)OC
ACDLabs 12.01O=C2N(c1nc(nc(c1C=C2c3nncc3)C)N)C4CCC(OC)CC4
Name:2-amino-8-(trans-4-methoxycyclohexyl)-4-methyl-6-(1H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBL: CHEMBL1614778
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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