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BioLiP

PDB CCD ID: 0IT
Number of entries in BioLiP: 1
Chemical formula: C20 H31 N6 O5 S
InChI: InChI=1S/C20H30N6O5S/c21-20(22)23-10-4-8-16(13-27)24-18(28)12-26-11-5-9-17(19(26)29)25-32(30,31)14-15-6-2-1-3-7-15/h1-3,6-7,13,16-17,25H,4-5,8-12,14H2,(H,24,28)(H4,21,22,23)/p+1/t16-,17-/m0/s1
InChIKey: WZYFZDIYCCGIQM-IRXDYDNUSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1ccc(cc1)CS(=O)(=O)NC2CCCN(C2=O)CC(=O)NC(CCCNC(=[NH2+])N)C=O
CACTVS 3.385NC(=[NH2+])NCCC[CH](NC(=O)CN1CCC[CH](N[S](=O)(=O)Cc2ccccc2)C1=O)C=O
CACTVS 3.385NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCC[C@H](N[S](=O)(=O)Cc2ccccc2)C1=O)C=O
ACDLabs 12.01O=C(NC(C=O)CCCNC(=[NH2+])\\N)CN2C(=O)C(NS(=O)(=O)Cc1ccccc1)CCC2
OpenEye OEToolkits 1.7.5c1ccc(cc1)CS(=O)(=O)N[C@H]2CCCN(C2=O)CC(=O)N[C@@H](CCCNC(=[NH2+])N)C=O
Name:amino({(4S)-4-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}acetyl)amino]-5-oxopentyl}amino)methaniminium;
CVS1578
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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