SEQ2FUN

BioLiP

PDB CCD ID: MQM
Number of entries in BioLiP: 2
Chemical formula: C18 H18 Cl2 N6
InChI: InChI=1S/C18H18Cl2N6/c19-13-2-1-3-14(20)15(13)12-6-11-8-23-18(22)25-16(11)24-17(12)26-5-4-10(7-21)9-26/h1-3,6,8,10H,4-5,7,9,21H2,(H2,22,23,24,25)/t10-/m0/s1
InChIKey: ANABJNVAYVFJHB-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[C@@H]1CCN(C1)c2nc3nc(N)ncc3cc2c4c(Cl)cccc4Cl
ACDLabs 12.01c42c(cc(c1c(Cl)cccc1Cl)c(n2)N3CC(CC3)CN)cnc(n4)N
CACTVS 3.385NC[CH]1CCN(C1)c2nc3nc(N)ncc3cc2c4c(Cl)cccc4Cl
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4CCC(C4)CN)N)Cl
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4CC[C@H](C4)CN)N)Cl
Name:7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).