SEQ2FUN

BioLiP

PDB CCD ID: A1BJ0
Number of entries in BioLiP: 1
Chemical formula: C15 H16 Br N5 O
InChI: InChI=1S/C15H16BrN5O/c1-8(5-12(22)17-2)20-14-13-10-4-3-9(16)6-11(10)21-15(13)19-7-18-14/h3-4,6-8H,5H2,1-2H3,(H,17,22)(H2,18,19,20,21)/t8-/m1/s1
InChIKey: ZCRIOTAHXCOQQU-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(CC(=O)NC)Nc1c2c3ccc(cc3[nH]c2ncn1)Br
OpenEye OEToolkits 3.1.0.0C[C@H](CC(=O)NC)Nc1c2c3ccc(cc3[nH]c2ncn1)Br
CACTVS 3.385CNC(=O)C[CH](C)Nc1ncnc2[nH]c3cc(Br)ccc3c12
ACDLabs 14.52CNC(=O)CC(C)Nc1ncnc2[NH]c3cc(Br)ccc3c12
CACTVS 3.385CNC(=O)C[C@@H](C)Nc1ncnc2[nH]c3cc(Br)ccc3c12
Name:(3R)-3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbutanamide
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).