SEQ2FUN

BioLiP

PDB CCD ID: A1BIV
Number of entries in BioLiP: 1
Chemical formula: C22 H17 Cl N4 O3
InChI: InChI=1S/C22H17ClN4O3/c1-26-14-6-4-3-5-13(14)15(21(26)29)16-17-19(27(2)22(30)25-20(17)28)24-18(16)11-7-9-12(23)10-8-11/h3-10,15,24H,1-2H3,(H,25,28,30)/t15-/m0/s1
InChIKey: AHQASKURDHESBQ-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CN1c2ccccc2C(C1=O)c3c4c([nH]c3c5ccc(cc5)Cl)N(C(=O)NC4=O)C
OpenEye OEToolkits 3.1.0.0CN1c2ccccc2[C@H](C1=O)c3c4c([nH]c3c5ccc(cc5)Cl)N(C(=O)NC4=O)C
CACTVS 3.385CN1C(=O)NC(=O)c2c1[nH]c(c3ccc(Cl)cc3)c2[C@H]4C(=O)N(C)c5ccccc45
CACTVS 3.385CN1C(=O)NC(=O)c2c1[nH]c(c3ccc(Cl)cc3)c2[CH]4C(=O)N(C)c5ccccc45
ACDLabs 14.52Clc1ccc(cc1)c1[NH]c2c(C(=O)NC(=O)N2C)c1C1c2ccccc2N(C)C1=O
Name:6-(4-chlorophenyl)-1-methyl-5-[(3S)-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-1H-pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione
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).