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BioLiP

PDB CCD ID: QWE
Number of entries in BioLiP: 1
Chemical formula: C29 H40 N7 O4 S2
InChI: InChI=1S/C29H39N7O4S2/c1-35(2)24-12-5-10-22-21(24)9-6-13-26(22)42(39,40)34-23(11-7-16-33-29(30)31)28(38)36-18-4-3-8-20(36)14-15-25(37)27-32-17-19-41-27/h5-6,9-10,12-13,17,19-20,23,34H,3-4,7-8,11,14-16,18H2,1-2H3,(H4,30,31,33)/p+1/t20-,23+/m1/s1
InChIKey: KACDHMPRLCAESX-OFNKIYASSA-O
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1nccs1)CCC4N(C(=O)C(NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)CCCNC(=[NH2+])\N)CCCC4
OpenEye OEToolkits 1.7.0CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCCNC(=[NH2+])N)C(=O)N3CCCCC3CCC(=O)c4nccs4
OpenEye OEToolkits 1.7.0CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N3CCCC[C@@H]3CCC(=O)c4nccs4
CACTVS 3.370CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N3CCCC[CH]3CCC(=O)c4sccn4
CACTVS 3.370CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N3CCCC[C@@H]3CCC(=O)c4sccn4
Name:amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-oxo-5-{(2R)-2-[3-oxo-3-(1,3-thiazol-2-yl)propyl]pip eridin-1-yl}pentyl]amino}methaniminium;
RWJ-50215
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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