SEQ2FUN

BioLiP

PDB CCD ID: VJM
Number of entries in BioLiP: 2
Chemical formula: C20 H26 N6 O2 S
InChI: InChI=1S/C20H26N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,27H,5-6,9-10,12,21H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKey: UUSXGRTVICHEJW-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1COCCN1c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5(CC5)S(C)(N)O
OpenEye OEToolkits 2.0.7C[C@@H]1COCCN1c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5(CC5)[S@](C)(N)O
ACDLabs 12.01CC1COCCN1c5cc(C2(S(C)(N)O)CC2)nc(c3ccnc4c3ccn4)n5
CACTVS 3.385C[CH]1COCCN1c2cc(nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S](C)(N)O
CACTVS 3.385C[C@@H]1COCCN1c2cc(nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S@](C)(N)O
Name:4-(4-{1-[(R)-amino(hydroxy)methyl-lambda~4~-sulfanyl]cyclopropyl}-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
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).