SEQ2FUN

BioLiP

PDB CCD ID: RQL
Number of entries in BioLiP: 12
Chemical formula: C21 H22 Cl2 N10 O
InChI: InChI=1S/C21H22Cl2N10O/c1-3-11(9-34)27-21-30-19(18-20(31-21)33(10-25-18)12-6-26-32(2)8-12)24-7-17-28-15-4-13(22)14(23)5-16(15)29-17/h4-6,8,10-11,34H,3,7,9H2,1-2H3,(H,28,29)(H2,24,27,30,31)/t11-/m1/s1
InChIKey: QUGBKWYKYATQSZ-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@H](CO)Nc1nc(NCc2[nH]c3cc(Cl)c(Cl)cc3n2)c4ncn(c5cnn(C)c5)c4n1
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)c3cnn(c3)C)NCc4[nH]c5cc(c(cc5n4)Cl)Cl
CACTVS 3.385CC[CH](CO)Nc1nc(NCc2[nH]c3cc(Cl)c(Cl)cc3n2)c4ncn(c5cnn(C)c5)c4n1
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)c3cnn(c3)C)NCc4[nH]c5cc(c(cc5n4)Cl)Cl
Name:(2~{R})-2-[[6-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]amino]butan-1-ol
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).