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BioLiP

PDB CCD ID: A1A1A
Number of entries in BioLiP: 4
Chemical formula: C22 H26 N6 O2
InChI: InChI=1S/C22H26N6O2/c1-5-18(23)15-9-14(30-4)10-16-17(15)11-27(22(16)29)20-8-6-7-19(25-20)21-26-24-12-28(21)13(2)3/h6-10,12-13,18H,5,11,23H2,1-4H3/t18-/m1/s1
InChIKey: RZQJOYYOKXRGDK-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@@H](N)c1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nncn4C(C)C
ACDLabs 12.01CC(C)n1cnnc1c1cccc(n1)N1Cc2c(cc(cc2C(N)CC)OC)C1=O
OpenEye OEToolkits 2.0.7CC[C@H](c1cc(cc2c1CN(C2=O)c3cccc(n3)c4nncn4C(C)C)OC)N
OpenEye OEToolkits 2.0.7CCC(c1cc(cc2c1CN(C2=O)c3cccc(n3)c4nncn4C(C)C)OC)N
CACTVS 3.385CC[CH](N)c1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nncn4C(C)C
Name:4-[(1R)-1-aminopropyl]-6-methoxy-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
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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