SEQ2FUN

BioLiP

PDB CCD ID: MJU
Number of entries in BioLiP: 1
Chemical formula: C21 H18 N8 S
InChI: InChI=1S/C21H18N8S/c22-12-5-8-29(11-12)20-17-14-3-1-2-4-15(14)26-19(17)27-21(28-20)30-13-9-16-18(25-10-13)24-7-6-23-16/h1-4,6-7,9-10,12H,5,8,11,22H2,(H,26,27,28)/t12-/m0/s1
InChIKey: YQQNXOBXIZYKPR-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[CH]1CCN(C1)c2nc(Sc3cnc4nccnc4c3)nc5[nH]c6ccccc6c25
CACTVS 3.370N[C@H]1CCN(C1)c2nc(Sc3cnc4nccnc4c3)nc5[nH]c6ccccc6c25
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3c([nH]2)nc(nc3N4CCC(C4)N)Sc5cc6c(nccn6)nc5
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3c([nH]2)nc(nc3N4CC[C@@H](C4)N)Sc5cc6c(nccn6)nc5
ACDLabs 12.01n2c(nc(c3c1ccccc1nc23)N4CCC(N)C4)Sc5cc6nccnc6nc5
Name:(3S)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-amine
ZINC: ZINC000095920909
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).