Structural Complex
Chemical ID: PRD_001211
IUPAC Name: LEDGF peptide
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C27 H45 N8 O9
Molecular weight: 625.694
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 cyclo(L-alpha-aspartyl-L-asparaginylglycyl-L-prolyl-6-ammonio-L-norleucyl-L-isoleucyl)
OpenEye OEToolkits 1.7.6 4-[(6S,9S,12S,15S,18S)-6-(2-azanyl-2-oxidanylidene-ethyl)-12-[(2S)-butan-2-yl]-9-(2-hydroxy-2-oxoethyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]butylazanium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(O)CC1C(=O)NC(C(=O)NCC(=O)N2C(C(=O)NC(C(=O)NC(C(=O)N1)C(C)CC)CCCC[NH3+])CCC2)CC(=O)N
InChI InChI 1.03 InChI=1S/C27H44N8O9/c1-3-14(2)22-27(44)33-17(12-21(38)39)25(42)32-16(11-19(29)36)23(40)30-13-20(37)35-10-6-8-18(35)26(43)31-15(24(41)34-22)7-4-5-9-28/h14-18,22H,3-13,28H2,1-2H3,(H2,29,36)(H,30,40)(H,31,43)(H,32,42)(H,33,44)(H,34,41)(H,38,39)/p+1/t14-,15-,16+,17-,18+,22+/m0/s1
InChIKey InChI 1.03 JWZWGJDIYKURMD-VXAXZBDMSA-O
SMILES_CANONICAL CACTVS 3.385 CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O
SMILES CACTVS 3.385 CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH]2CCCN2C(=O)CNC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=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)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CCCC[NH3+])CC(=O)N)CC(=O)O
SMILES OpenEye OEToolkits 1.7.6 CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)N1)CCCC[NH3+])CC(=O)N)CC(=O)O
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