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BioLiP

PDB CCD ID: WAB
Number of entries in BioLiP: 2
Chemical formula: C21 H24 Cl N7 O S
InChI: InChI=1S/C21H24ClN7OS/c1-12-18(23)21(11-30-12)5-8-29(9-6-21)15-10-26-20-13(27-15)2-3-16(28-20)31-14-4-7-25-19(24)17(14)22/h2-4,7,10,12,18H,5-6,8-9,11,23H2,1H3,(H2,24,25)/t12-,18+/m0/s1
InChIKey: CNWPAKCFVFDYQN-KPZWWZAWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Nc1nccc(Sc2ccc3nc(cnc3n2)N2CCC3(CC2)COC(C)C3N)c1Cl
OpenEye OEToolkits 2.0.7CC1C(C2(CCN(CC2)c3cnc4c(n3)ccc(n4)Sc5ccnc(c5Cl)N)CO1)N
CACTVS 3.385C[C@@H]1OCC2(CCN(CC2)c3cnc4nc(Sc5ccnc(N)c5Cl)ccc4n3)[C@@H]1N
OpenEye OEToolkits 2.0.7C[C@H]1[C@H](C2(CCN(CC2)c3cnc4c(n3)ccc(n4)Sc5ccnc(c5Cl)N)CO1)N
CACTVS 3.385C[CH]1OCC2(CCN(CC2)c3cnc4nc(Sc5ccnc(N)c5Cl)ccc4n3)[CH]1N
Name:(3S,4S)-8-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
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).
  • 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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