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BioLiP

PDB CCD ID: 3I6
Number of entries in BioLiP: 1
Chemical formula: C13 H16 Br N5 O3 S
InChI: InChI=1S/C13H16BrN5O3S/c1-8(7-20)17-12-11(14)6-16-13(19-12)18-9-2-4-10(5-3-9)23(15,21)22/h2-6,8,20H,7H2,1H3,(H2,15,21,22)(H2,16,17,18,19)/t8-/m1/s1
InChIKey: MJIALGDLOLWBRQ-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@H](CO)Nc1c(cnc(n1)Nc2ccc(cc2)S(=O)(=O)N)Br
OpenEye OEToolkits 1.9.2CC(CO)Nc1c(cnc(n1)Nc2ccc(cc2)S(=O)(=O)N)Br
CACTVS 3.385C[C@H](CO)Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)ncc1Br
CACTVS 3.385C[CH](CO)Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)ncc1Br
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)Nc2nc(c(Br)cn2)NC(C)CO
Name:4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO)BENZENESULFONAMIDE
ChEMBL: CHEMBL4741442
ZINC: ZINC000095920584
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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