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BioLiP

PDB CCD ID: X08
Number of entries in BioLiP: 4
Chemical formula: C19 H29 N5 O2 S
InChI: InChI=1S/C19H29N5O2S/c1-13-6-7-14(22-10-13)11-20-8-9-21-17(25)5-3-2-4-16-18-15(12-27-16)23-19(26)24-18/h6-7,10,15-16,18,20H,2-5,8-9,11-12H2,1H3,(H,21,25)(H2,23,24,26)/t15-,16-,18-/m0/s1
InChIKey: OQHGPOCPZMPZKJ-BQFCYCMXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(CNCCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)nc1
OpenEye OEToolkits 2.0.7Cc1ccc(nc1)CNCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3
OpenEye OEToolkits 2.0.7Cc1ccc(nc1)CNCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3
CACTVS 3.385Cc1ccc(CNCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nc1
Name:5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[(5-methylpyridin-2-yl)methylamino]ethyl]pentanamide

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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