Structural Complex
Chemical ID: PRD_000280
IUPAC Name: HIV ENTRY INHIBITOR PIE1
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C80 H118 N22 O22 S2
Molecular weight: 1804.057
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 lysyl-D-lysylglycyl-N-[(3S,6R,9R,12R,15R,18S,23S,26S,29S,34aR)-18-{[(2R)-1-{[(2R)-1-amino-1-oxopropan-2-yl]amino}-1-oxopropan-2-yl]carbamoyl}-9-(3-amino-3-oxopropyl)-3,26-bis(2-carboxyethyl)-29-(hydroxymethyl)-6,12-bis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,4,7,10,13,16,24,27,30-nonaoxotriacontahydro-1H,22H-pyrrolo[2,1-v][1,2,5,8,11,14,17,20,23,26,29]dithianonaazacyclodotriacontin-23-yl]-D-alaninamide
OpenEye OEToolkits 1.7.6 3-[(3R,6R,9S,14S,17R,20R,23R,26R,29R,32R)-9-[[(2R)-2-[2-[[(2R)-6-azanyl-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]hexanoyl]amino]ethanoylamino]propanoyl]amino]-14-[[(2R)-1-[[(2R)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]-23-(3-azanyl-3-oxidanylidene-propyl)-3-(hydroxymethyl)-6-(3-hydroxy-3-oxopropyl)-20,26-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25,28,31-nonakis(oxidanylidene)-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-29-yl]propanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)N)C)C(NC(=O)C1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(N)CCCCN)CCCCN)C)CSSC1)CCC(=O)O)CO)CCC2)CCC(=O)O)Cc4c3ccccc3nc4)CCC(=O)N)Cc6c5ccccc5nc6)CC(C)C)C
InChI InChI 1.03 InChI=1S/C80H118N22O22S2/c1-40(2)31-55-74(118)101-59(77(121)91-43(5)67(111)90-41(3)66(85)110)38-125-126-39-60(100-68(112)42(4)89-63(105)36-88-70(114)51(20-11-13-29-82)92-69(113)48(83)17-10-12-28-81)78(122)94-53(23-26-64(106)107)73(117)99-58(37-103)80(124)102-30-14-21-61(102)79(123)95-54(24-27-65(108)109)72(116)97-56(32-44-34-86-49-18-8-6-15-46(44)49)75(119)93-52(22-25-62(84)104)71(115)98-57(76(120)96-55)33-45-35-87-50-19-9-7-16-47(45)50/h6-9,15-16,18-19,34-35,40-43,48,51-61,86-87,103H,10-14,17,20-33,36-39,81-83H2,1-5H3,(H2,84,104)(H2,85,110)(H,88,114)(H,89,105)(H,90,111)(H,91,121)(H,92,113)(H,93,119)(H,94,122)(H,95,123)(H,96,120)(H,97,116)(H,98,115)(H,99,117)(H,100,112)(H,101,118)(H,106,107)(H,108,109)/t41-,42+,43-,48?,51-,52-,53-,54?,55-,56-,57-,58+,59-,60-,61-/m1/s1
InChIKey InChI 1.03 WJMGNZRGCHMTCV-CNGFOJQLSA-N
SMILES_CANONICAL CACTVS 3.370 CC(C)C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H]6CCCN6C(=O)[C@@H](CO)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CSSC[C@@H](NC1=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)C(N)CCCCN
SMILES CACTVS 3.370 CC(C)C[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](CCC(N)=O)NC(=O)[CH](Cc4c[nH]c5ccccc45)NC(=O)[CH](CCC(O)=O)NC(=O)[CH]6CCCN6C(=O)[CH](CO)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CSSC[CH](NC1=O)C(=O)N[CH](C)C(=O)N[CH](C)C(N)=O)NC(=O)[CH](C)NC(=O)CNC(=O)[CH](CCCCN)NC(=O)C(N)CCCCN
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 C[C@H](C(=O)N)NC(=O)[C@@H](C)NC(=O)[C@H]1CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CC(C)C)Cc3c[nH]c4c3cccc4)CCC(=O)N)Cc5c[nH]c6c5cccc6)CCC(=O)O)CO)CCC(=O)O)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)N
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)Cc3c[nH]c4c3cccc4)CCC(=O)N)Cc5c[nH]c6c5cccc6)CCC(=O)O)CO)CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCCN)N)C(=O)NC(C)C(=O)NC(C)C(=O)N
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