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BioLiP

PDB CCD ID: EBN
Number of entries in BioLiP: 1
Chemical formula: C28 H46 Cl2 N8 O3
InChI: InChI=1S/C28H46Cl2N8O3/c29-21-12-9-19(15-22(21)30)16-25(39)37-24(6-2-4-14-32)27(41)38-23(5-1-3-13-31)26(40)35-17-18-7-10-20(11-8-18)36-28(33)34/h9,12,15,18,20,23-24H,1-8,10-11,13-14,16-17,31-32H2,(H,35,40)(H,37,39)(H,38,41)(H4,33,34,36)/t18-,20-,23-,24-/m0/s1
InChIKey: OWKCLMWSCHVRNJ-BTDFZRAWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC[C@H]2CC[C@@H](CC2)NC(N)=N
CACTVS 3.370NCCCC[CH](NC(=O)[CH](CCCCN)NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC[CH]2CC[CH](CC2)NC(N)=N
OpenEye OEToolkits 1.7.6c1cc(c(cc1CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC2CCC(CC2)NC(=N)N)Cl)Cl
OpenEye OEToolkits 1.7.6[H]/N=C(\N)/NC1CCC(CC1)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2ccc(c(c2)Cl)Cl
ACDLabs 12.01Clc1ccc(cc1Cl)CC(=O)NC(C(=O)NC(C(=O)NCC2CCC(NC(=[N@H])N)CC2)CCCCN)CCCCN
Name:(S)-6-amino-N-((S)-6-amino-1-(((1r,4S)-4-guanidinocyclohexyl)methylamino)-1-oxohexan-2-yl)-2-(2-(3,4-dichlorophenyl)acetamido)hexanamide;
3,4-dichlorophenylacetyl-Lys-Lys-GCMA
ChEMBL: CHEMBL3344321
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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