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BioLiP

PDB CCD ID: VKS
Number of entries in BioLiP: 2
Chemical formula: C18 H24 Cl N7 O S
InChI: InChI=1S/C18H24ClN7OS/c1-10-14(20)18(9-27-10)3-6-26(7-4-18)12-8-24-17(16(22)25-12)28-11-2-5-23-15(21)13(11)19/h2,5,8,10,14H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10-,14+/m0/s1
InChIKey: UCJZOKGUEJUNIO-IINYFYTJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(C2(CCN(CC2)c3cnc(c(n3)N)Sc4ccnc(c4Cl)N)CO1)N
CACTVS 3.385C[C@@H]1OCC2(CCN(CC2)c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)[C@@H]1N
OpenEye OEToolkits 2.0.7C[C@H]1[C@H](C2(CCN(CC2)c3cnc(c(n3)N)Sc4ccnc(c4Cl)N)CO1)N
CACTVS 3.385C[CH]1OCC2(CCN(CC2)c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)[CH]1N
ACDLabs 12.01c1cc(c(c(N)n1)Cl)Sc2ncc(nc2N)N4CCC3(C(C(OC3)C)N)CC4
Name:(3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
ChEMBL: CHEMBL4650521
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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