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BioLiP Library

PDB CCD ID: 7KQ
Number of entries in BioLiP: 1
Chemical formula: C31 H31 N5 O5 S
InChI: InChI=1S/C31H31N5O5S/c1-36-18-22-17-24(6-10-27(22)42(39,40)25-7-8-25)35-31(38)41-14-12-19-3-2-4-21(15-19)28(30(36)37)34-23-5-9-26-20(16-23)11-13-33-29(26)32/h2-6,9-11,13,15-17,25,28,34H,7-8,12,14,18H2,1H3,(H2,32,33)(H,35,38)/t28-/m1/s1
InChIKey: UCRGDFCSSTYSRG-MUUNZHRXSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c21ccnc(c1ccc(c2)NC4c3cccc(c3)CCOC(Nc5cc(CN(C4=O)C)c(cc5)S(C6CC6)(=O)=O)=O)N
CACTVS 3.385CN1Cc2cc(NC(=O)OCCc3cccc(c3)[CH](Nc4ccc5c(N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6
OpenEye OEToolkits 2.0.6CN1Cc2cc(ccc2S(=O)(=O)C3CC3)NC(=O)OCCc4cccc(c4)C(C1=O)Nc5ccc6c(c5)ccnc6N
CACTVS 3.385CN1Cc2cc(NC(=O)OCCc3cccc(c3)[C@@H](Nc4ccc5c(N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6
OpenEye OEToolkits 2.0.6CN1Cc2cc(ccc2S(=O)(=O)C3CC3)NC(=O)OCCc4cccc(c4)[C@H](C1=O)Nc5ccc6c(c5)ccnc6N
Name:(5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione
ChEMBL: CHEMBL3971304
ZINC: ZINC000221795000
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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