SEQ2FUN

BioLiP

PDB CCD ID: F2E
Number of entries in BioLiP: 0
Chemical formula: C24 H32 Br N5 O4
InChI: InChI=1S/C24H32BrN5O4/c1-17(34-15-5-14-31)22(28-24(33)27-16-18-8-10-19(26)11-9-18)23(32)30-13-4-12-29(30)21-7-3-2-6-20(21)25/h2-3,6-11,17,22,31H,4-5,12-16,26H2,1H3,(H2,27,28,33)/t17-,22+/m1/s1
InChIKey: LJKCBQRVXGGZLY-VGSWGCGISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](OCCCO)[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCCN2c3ccccc3Br
CACTVS 3.385C[CH](OCCCO)[CH](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCCN2c3ccccc3Br
OpenEye OEToolkits 2.0.6CC(C(C(=O)N1CCCN1c2ccccc2Br)NC(=O)NCc3ccc(cc3)N)OCCCO
OpenEye OEToolkits 2.0.6C[C@H]([C@@H](C(=O)N1CCCN1c2ccccc2Br)NC(=O)NCc3ccc(cc3)N)OCCCO
Name:1-[(4-aminophenyl)methyl]-3-[(2~{S},3~{R})-1-[2-(2-bromophenyl)pyrazolidin-1-yl]-1-oxidanylidene-3-(3-oxidanylpropoxy)butan-2-yl]urea
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).