Structural Complex
Chemical ID: PRD_000481
IUPAC Name: N-terminal Asp des-amino Hirudin-3A'
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C64 H89 N11 O24
Molecular weight: 1396.451
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-(3-carboxypropanoyl)-L-phenylalanyl-L-alpha-glutamyl-L-alpha-glutamyl-L-isoleucyl-L-prolyl-alpha-glutamyl-alpha-glutamyltyrosylleucylglutamine
OpenEye OEToolkits 1.7.6 (2S)-5-azanyl-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2S)-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]-3-phenyl-propanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(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)CCC(=O)O)Cc1ccccc1)CCC(=O)O)CCC(=O)O)C(C)CC)CCC2)CCC(=O)O)CCC(=O)O)Cc3ccc(O)cc3)CC(C)C)CCC(=O)N
InChI InChI 1.03 InChI=1S/C64H89N11O24/c1-5-34(4)54(74-58(92)41(21-27-52(85)86)68-55(89)38(18-24-49(79)80)69-60(94)44(31-35-10-7-6-8-11-35)66-48(78)23-28-53(87)88)63(97)75-29-9-12-46(75)62(96)70-40(20-26-51(83)84)56(90)67-39(19-25-50(81)82)57(91)73-45(32-36-13-15-37(76)16-14-36)61(95)72-43(30-33(2)3)59(93)71-42(64(98)99)17-22-47(65)77/h6-8,10-11,13-16,33-34,38-46,54,76H,5,9,12,17-32H2,1-4H3,(H2,65,77)(H,66,78)(H,67,90)(H,68,89)(H,69,94)(H,70,96)(H,71,93)(H,72,95)(H,73,91)(H,74,92)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,98,99)/t34-,38-,39?,40?,41-,42?,43?,44-,45?,46-,54-/m0/s1
InChIKey InChI 1.03 NNAYJVYPDGGDQF-NAVBNVFCSA-N
SMILES_CANONICAL CACTVS 3.370 CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(O)=O)C(=O)N2CCC[C@H]2C(=O)NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(O)=O
SMILES CACTVS 3.370 CC[CH](C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)CCC(O)=O)C(=O)N2CCC[CH]2C(=O)NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCC(=O)O
SMILES OpenEye OEToolkits 1.7.6 CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc3ccccc3)NC(=O)CCC(=O)O
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