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BioLiP

PDB CCD ID: 74F
Number of entries in BioLiP: 2
Chemical formula: C19 H22 N10 O
InChI: InChI=1S/C19H22N10O/c1-12(28-7-9-30-10-8-28)18-23-17(25-27(18)2)14-11-21-16(20)19(22-14)29-15-6-4-3-5-13(15)24-26-29/h3-6,11-12H,7-10H2,1-2H3,(H2,20,21)/t12-/m0/s1
InChIKey: FXHVFSHZRDKMCE-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4nnc5ccccc45
CACTVS 3.385C[C@H](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4nnc5ccccc45
OpenEye OEToolkits 2.0.5CC(c1nc(nn1C)c2cnc(c(n2)n3c4ccccc4nn3)N)N5CCOCC5
OpenEye OEToolkits 2.0.5C[C@@H](c1nc(nn1C)c2cnc(c(n2)n3c4ccccc4nn3)N)N5CCOCC5
Name:3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine
ChEMBL: CHEMBL4090281
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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