Structural Complex
Chemical ID: PRD_000810
IUPAC Name: 3-(1-benzothiophen-2-yl)propanoyl-derivatized DPPLHSpTA peptide
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C47 H67 N11 O16 P S
Molecular weight: 1105.138
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-[3-(1-benzothiophen-2-yl)propanoyl]-L-alpha-aspartyl-L-prolyl-L-prolyl-L-leucyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-seryl-O-phosphono-L-threonyl-L-alaninamide
OpenEye OEToolkits 1.7.6 (3S)-4-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phosphonooxy-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(1H-imidazol-3-ium-4-yl)-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]carbonylpyrrolidin-1-yl]-3-[3-(1-benzothiophen-2-yl)propanoylamino]-4-oxidanylidene-butanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C4N(C(=O)C3N(C(=O)C(NC(=O)CCc2sc1ccccc1c2)CC(=O)O)CCC3)CCC4)CC(C)C)Cc5[nH+]cnc5)CO)C(OP(=O)(O)O)C)C
InChI InChI 1.03 InChI=1S/C47H66N11O16PS/c1-24(2)17-30(41(64)53-31(19-28-21-49-23-50-28)42(65)55-33(22-59)43(66)56-39(26(4)74-75(71,72)73)45(68)51-25(3)40(48)63)54-44(67)34-10-7-15-57(34)47(70)35-11-8-16-58(35)46(69)32(20-38(61)62)52-37(60)14-13-29-18-27-9-5-6-12-36(27)76-29/h5-6,9,12,18,21,23-26,30-35,39,59H,7-8,10-11,13-17,19-20,22H2,1-4H3,(H2,48,63)(H,49,50)(H,51,68)(H,52,60)(H,53,64)(H,54,67)(H,55,65)(H,56,66)(H,61,62)(H2,71,72,73)/p+1/t25-,26+,30+,31-,32-,33-,34+,35-,39+/m0/s1
InChIKey InChI 1.03 XTJZQTJCFILCBJ-GGPCFROHSA-O
SMILES_CANONICAL CACTVS 3.370 CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)CCc3sc4ccccc4c3)C(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O[P](O)(O)=O)C(=O)N[C@@H](C)C(N)=O
SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)[CH](CC(O)=O)NC(=O)CCc3sc4ccccc4c3)C(=O)N[CH](Cc5c[nH]c[nH+]5)C(=O)N[CH](CO)C(=O)N[CH]([CH](C)O[P](O)(O)=O)C(=O)N[CH](C)C(N)=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)CCc4cc5ccccc5s4)OP(=O)(O)O
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)NC(CO)C(=O)NC(C(C)OP(=O)(O)O)C(=O)NC(C)C(=O)N)NC(=O)C2CCCN2C(=O)C3CCCN3C(=O)C(CC(=O)O)NC(=O)CCc4cc5ccccc5s4
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