Structural Complex
Chemical ID: PRD_000281
IUPAC Name: HIV ENTRY INHIBITOR PIE7
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C81 H110 N20 O22 S2
Molecular weight: 1779.991
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 N~2~-acetyl-D-lysylglycyl-N-[(3S,6R,9R,12S,15R,18S,23R,26S,29S,34aS)-18-{[(2S)-1-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-1-oxopropan-2-yl]carbamoyl}-9-(3-amino-3-oxopropyl)-3-(2-carboxyethyl)-26-(carboxymethyl)-29-(4-hydroxybenzyl)-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)-2-acetamido-6-azanyl-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)-6-(2-hydroxy-2-oxoethyl)-3-[(4-hydroxyphenyl)methyl]-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(O)CCC1NC(=O)C7N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C)CCCCN)C)CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)Cc3c2ccccc2nc3)CCC(=O)N)Cc5c4ccccc4nc5)CC(C)C)C(=O)NC(C(=O)NC(C(=O)N)C)C)CC(=O)O)Cc6ccc(O)cc6)CCC7
InChI InChI 1.03 InChI=1S/C81H110N20O22S2/c1-40(2)30-56-74(116)100-61(78(120)90-43(5)69(111)89-41(3)68(84)110)38-124-125-39-62(99-70(112)42(4)88-65(105)37-87-71(113)53(91-44(6)102)18-11-12-28-82)79(121)97-59(34-67(108)109)77(119)98-60(31-45-20-22-48(103)23-21-45)81(123)101-29-13-19-63(101)80(122)93-55(25-27-66(106)107)73(115)95-57(32-46-35-85-51-16-9-7-14-49(46)51)75(117)92-54(24-26-64(83)104)72(114)96-58(76(118)94-56)33-47-36-86-52-17-10-8-15-50(47)52/h7-10,14-17,20-23,35-36,40-43,53-63,85-86,103H,11-13,18-19,24-34,37-39,82H2,1-6H3,(H2,83,104)(H2,84,110)(H,87,113)(H,88,105)(H,89,111)(H,90,120)(H,91,102)(H,92,117)(H,93,122)(H,94,118)(H,95,115)(H,96,114)(H,97,121)(H,98,119)(H,99,112)(H,100,116)(H,106,107)(H,108,109)/t41-,42?,43?,53+,54+,55-,56+,57+,58-,59-,60-,61+,62?,63+/m0/s1
InChIKey InChI 1.03 KAFCSSPAYRULNF-QWKZHQDWSA-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](Cc7ccc(O)cc7)NC(=O)[C@@H](CC(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(C)=O
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](Cc7ccc(O)cc7)NC(=O)[CH](CC(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(C)=O
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)Cc7ccc(cc7)O)CC(=O)O)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)C
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)Cc7ccc(cc7)O)CC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C)C(=O)NC(C)C(=O)NC(C)C(=O)N
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