SEQ2FUN

BioLiP

PDB CCD ID: A1BJT
Number of entries in BioLiP: 1
Chemical formula: C16 H17 Br N4 O2
InChI: InChI=1S/C16H17BrN4O2/c1-23-7-12(22)16(4-5-16)21-15-13-10-3-2-9(17)6-11(10)20-14(13)18-8-19-15/h2-3,6,8,12,22H,4-5,7H2,1H3,(H2,18,19,20,21)/t12-/m0/s1
InChIKey: IUSJHXBVIWYIRL-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COCC(C1(CC1)Nc2c3c4ccc(cc4[nH]c3ncn2)Br)O
OpenEye OEToolkits 3.1.0.0COC[C@@H](C1(CC1)Nc2c3c4ccc(cc4[nH]c3ncn2)Br)O
ACDLabs 14.52COCC(O)C1(CC1)Nc1ncnc2[NH]c3cc(Br)ccc3c12
CACTVS 3.385COC[CH](O)C1(CC1)Nc2ncnc3[nH]c4cc(Br)ccc4c23
CACTVS 3.385COC[C@H](O)C1(CC1)Nc2ncnc3[nH]c4cc(Br)ccc4c23
Name:(1R)-1-{1-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopropyl}-2-methoxyethan-1-ol
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).