SEQ2FUN

BioLiP

PDB CCD ID: VAY
Number of entries in BioLiP: 1
Chemical formula: C22 H24 Br N5 O7 S2
InChI: InChI=1S/C22H24BrN5O7S2/c1-22(32,16-3-2-4-17(23)28-16)12-6-15(36-9-12)19(30)13-7-25-10-26-21(13)27-14-5-11(18(29)20(14)31)8-35-37(24,33)34/h2-4,6-7,9-11,14,18,20,29,31-32H,5,8H2,1H3,(H2,24,33,34)(H,25,26,27)/t11-,14-,18-,20+,22+/m1/s1
InChIKey: IZYVMHSGDZFGFW-SULQKKJVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1cccc(n1)Br)(c2cc(sc2)C(=O)c3cncnc3NC4CC(C(C4O)O)COS(=O)(=O)N)O
CACTVS 3.385C[C](O)(c1csc(c1)C(=O)c2cncnc2N[CH]3C[CH](CO[S](N)(=O)=O)[CH](O)[CH]3O)c4cccc(Br)n4
CACTVS 3.385C[C@](O)(c1csc(c1)C(=O)c2cncnc2N[C@@H]3C[C@H](CO[S](N)(=O)=O)[C@@H](O)[C@H]3O)c4cccc(Br)n4
ACDLabs 12.01C1C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)C(c4cc(C(C)(c3cccc(n3)Br)O)cs4)=O)O)O
OpenEye OEToolkits 2.0.7C[C@@](c1cccc(n1)Br)(c2cc(sc2)C(=O)c3cncnc3N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)COS(=O)(=O)N)O
Name:{(1R,2R,3S,4R)-4-[(5-{4-[(1S)-1-(6-bromopyridin-2-yl)-1-hydroxyethyl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl}methyl sulfamate
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).