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BioLiP

PDB CCD ID: YIL
Number of entries in BioLiP: 1
Chemical formula: C30 H41 N7 O5 S
InChI: InChI=1S/C30H41N7O5S/c1-18(2)14-23(35-26(39)16-20-8-6-9-21(15-20)17-34-19(3)38)27(40)37-25(12-7-13-33-29(31)32)30(41,42)28-36-22-10-4-5-11-24(22)43-28/h4-6,8-11,15,18,23,25,41-42H,7,12-14,16-17H2,1-3H3,(H,34,38)(H,35,39)(H,37,40)(H4,31,32,33)/t23-,25-/m0/s1
InChIKey: PJRWAYIGCZNXHI-ZCYQVOJMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(=O)NCc1cccc(c1)CC(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(O)(O)c1nc2ccccc2s1
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NCCC[C@@H](C(c1nc2ccccc2s1)(O)O)NC(=O)[C@H](CC(C)C)NC(=O)Cc3cccc(c3)CNC(=O)C
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CCCNC(=N)N)C(c1nc2ccccc2s1)(O)O)NC(=O)Cc3cccc(c3)CNC(=O)C
CACTVS 3.385CC(C)C[CH](NC(=O)Cc1cccc(CNC(C)=O)c1)C(=O)N[CH](CCCNC(N)=N)C(O)(O)c2sc3ccccc3n2
CACTVS 3.385CC(C)C[C@H](NC(=O)Cc1cccc(CNC(C)=O)c1)C(=O)N[C@@H](CCCNC(N)=N)C(O)(O)c2sc3ccccc3n2
Name:N~2~-{[3-(acetamidomethyl)phenyl]acetyl}-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1,1-dihydroxypentan-2-yl]-L-leucinamide
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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