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BioLiP

PDB CCD ID: 0E6
Number of entries in BioLiP: 2
Chemical formula: C25 H33 Cl N5 O5
InChI: InChI=1S/C25H32ClN5O5/c26-14-22(32)21(17-35-15-18-8-3-1-4-9-18)30-23(33)20(12-7-13-29-24(27)28)31-25(34)36-16-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2,(H,30,33)(H,31,34)(H4,27,28,29)/p+1/t20-,21-/m0/s1
InChIKey: ZCPUCLRLZWEDRC-SFTDATJTSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=[NH2+])NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](COCc2ccccc2)C(=O)CCl
OpenEye OEToolkits 1.7.5c1ccc(cc1)COC[C@@H](C(=O)CCl)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)OCc2ccccc2
CACTVS 3.385NC(=[NH2+])NCCC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](COCc2ccccc2)C(=O)CCl
OpenEye OEToolkits 1.7.5c1ccc(cc1)COCC(C(=O)CCl)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)OCc2ccccc2
ACDLabs 12.01O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)CCl)COCc2ccccc2)CCCNC(=[NH2+])\\N
Name:amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-(benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl]amino}met haniminium;
benzyloxycarbonyl-Arg-Ser(O-Bzl) chloromethylketone
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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