Structural Complex
Chemical ID: A1DF0
IUPAC Name: peptide PA9
Formal Charge: 0
Type: peptide-like
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)NCCc1ccccc1
InChI: InChI=1S/C37H45N7O5/c45-32(40-19-18-26-11-4-1-5-12-26)25-41-35(47)31-17-10-22-44(31)37(49)29(23-27-13-6-2-7-14-27)42-36(48)33(28-15-8-3-9-16-28)43-34(46)30-24-38-20-21-39-30/h1-2,4-7,11-14,20-21,24,28-29,31,33H,3,8-10,15-19,22-23,25H2,(H,40,45)(H,41,47)(H,42,48)(H,43,46)/t29-,31-,33-/m0/s1
InChI Key: YXHDAJZOZIKTEJ-WXWREJFYSA-N
Physiochemical Descriptor:
Formula: C41 H51 N7 O7
Molecular weight: 753.886
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 5
Rotatable Bonds: 18
Heavy Atoms: 55
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-{(2S)-2-cyclohexyl-2-[(pyrazine-2-carbonyl)amino]acetyl}-L-phenylalanyl-L-prolyl-L-norvalyl-L-phenylalanine
OpenEye OEToolkits 3.1.0.0 (2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-cyclohexyl-2-(pyrazin-2-ylcarbonylamino)ethanoyl]amino]-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]-3-phenyl-propanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(NC(CCC)C(=O)NC(Cc1ccccc1)C(=O)O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1
InChI InChI 1.06 InChI=1S/C41H51N7O7/c1-2-13-30(36(49)46-32(41(54)55)25-28-16-8-4-9-17-28)44-38(51)34-20-12-23-48(34)40(53)31(24-27-14-6-3-7-15-27)45-39(52)35(29-18-10-5-11-19-29)47-37(50)33-26-42-21-22-43-33/h3-4,6-9,14-17,21-22,26,29-32,34-35H,2,5,10-13,18-20,23-25H2,1H3,(H,44,51)(H,45,52)(H,46,49)(H,47,50)(H,54,55)/t30-,31-,32-,34-,35-/m0/s1
InChIKey InChI 1.06 OWUJPUTWBSNDCO-SEVYIBDJSA-N
SMILES_CANONICAL CACTVS 3.385 CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c3cnccn3)C4CCCCC4)C(=O)N[C@@H](Cc5ccccc5)C(O)=O
SMILES CACTVS 3.385 CCC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)c3cnccn3)C4CCCCC4)C(=O)N[CH](Cc5ccccc5)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C4CCCCC4)NC(=O)c5cnccn5
SMILES OpenEye OEToolkits 3.1.0.0 CCCC(C(=O)NC(Cc1ccccc1)C(=O)O)NC(=O)C2CCCN2C(=O)C(Cc3ccccc3)NC(=O)C(C4CCCCC4)NC(=O)c5cnccn5
Chemical Database Mapping
Database Reference ID
PubChem 178291198
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