Structural Complex
Chemical ID: PRD_001212
IUPAC Name: LEDGF peptide
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C28 H48 N9 O10 S2
Molecular weight: 734.865
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 4-[(4S,7R,10S,13S,16S,19S)-19-(acetylamino)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-4-carbamoyl-10-(carboxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-16-yl]butan-1-aminium
OpenEye OEToolkits 1.7.6 4-[(4R,7S,10S,13S,16S,19R)-19-acetamido-4-aminocarbonyl-7-(2-azanyl-2-oxidanylidene-ethyl)-13-[(2S)-butan-2-yl]-10-(2-hydroxy-2-oxoethyl)-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]butylazanium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(O)CC1C(=O)NC(C(=O)NC(C(=O)N)CSSCC(NC(=O)C)C(=O)NC(C(=O)NC(C(=O)N1)C(C)CC)CCCC[NH3+])CC(=O)N
InChI InChI 1.03 InChI=1S/C28H47N9O10S2/c1-4-13(2)22-28(47)35-17(10-21(40)41)26(45)34-16(9-20(30)39)25(44)36-18(23(31)42)11-48-49-12-19(32-14(3)38)27(46)33-15(24(43)37-22)7-5-6-8-29/h13,15-19,22H,4-12,29H2,1-3H3,(H2,30,39)(H2,31,42)(H,32,38)(H,33,46)(H,34,45)(H,35,47)(H,36,44)(H,37,43)(H,40,41)/p+1/t13?,15-,16-,17-,18?,19-,22-/m0/s1
InChIKey InChI 1.03 IVIICVAAUCJYCJ-BFZHBIDGSA-O
SMILES_CANONICAL CACTVS 3.385 CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O)C(N)=O)NC(C)=O
SMILES CACTVS 3.385 CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CSSC[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=O)C(N)=O)NC(C)=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CCCC[NH3+])NC(=O)C)C(=O)N)CC(=O)N)CC(=O)O
SMILES OpenEye OEToolkits 1.7.6 CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CCCC[NH3+])NC(=O)C)C(=O)N)CC(=O)N)CC(=O)O
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