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BioLiP

PDB CCD ID: SRS
Number of entries in BioLiP: 1
Chemical formula: C25 H39 N5 O2 S
InChI: InChI=1S/C25H39N5O2S/c1-18(2)14-20(17-33(3,26)27)24(31)29-22-15-19-16-30(23-11-7-6-10-21(19)23)13-9-5-4-8-12-28-25(22)32/h6-7,10-11,16,18,20,22,26-27H,4-5,8-9,12-15,17H2,1-3H3,(H,28,32)(H,29,31)/t20-,22+/m1/s1
InChIKey: MQEMTMGYPYUQLH-IRLDBZIGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(CS(=N)(=N)C)C(=O)NC1Cc2cn(c3c2cccc3)CCCCCCNC1=O
ACDLabs 10.04O=C(NC3C(=O)NCCCCCCn2c1ccccc1c(c2)C3)C(CS(=N)(=N)C)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)C[C@H](CS(=N)(=N)C)C(=O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O
CACTVS 3.341CC(C)C[CH](C[S](C)(=N)=N)C(=O)N[CH]1Cc2cn(CCCCCCNC1=O)c3ccccc23
CACTVS 3.341CC(C)C[C@H](C[S](C)(=N)=N)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c3ccccc23
Name:4-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.0(13,18)]NONADECA-12(19),13(18),15,17-TETRAENE-10-CARBAMOYL)PENTA-METHYLSULFONEDIIMINE
ZINC: ZINC000003871027
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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