Structural Complex
Chemical ID: A1DHT
IUPAC Name: peptide PA5
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnccn1)C1CCCCC1)NCCc1ccccc1
InChI: InChI=1S/C37H51N7O5/c45-32(40-19-18-26-11-4-1-5-12-26)25-41-36(48)31-17-10-22-44(31)37(49)33(28-15-8-3-9-16-28)43-34(46)29(23-27-13-6-2-7-14-27)42-35(47)30-24-38-20-21-39-30/h1,4-5,11-12,20-21,24,27-29,31,33H,2-3,6-10,13-19,22-23,25H2,(H,40,45)(H,41,48)(H,42,47)(H,43,46)/t29-,31-,33-/m0/s1
InChI Key: UKVXINZFKXFOGL-WXWREJFYSA-N
Physiochemical Descriptor:
Formula: C41 H57 N7 O7
Molecular weight: 759.934
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 5
Rotatable Bonds: 18
Heavy Atoms: 55
Systematic name
Program Version Descriptor
ACDLabs 14.52 1-[(2S)-2-cyclohexyl-2-{[3-cyclohexyl-N-(pyrazine-2-carbonyl)-L-alanyl]amino}acetyl]-L-prolyl-L-norvalyl-L-phenylalanine
OpenEye OEToolkits 3.1.0.0 (2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-3-cyclohexyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethanoyl]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(NC(=O)C(CC1CCCCC1)NC(=O)c1cnccn1)C1CCCCC1
InChI InChI 1.06 InChI=1S/C41H57N7O7/c1-2-13-30(36(49)46-32(41(54)55)25-28-16-8-4-9-17-28)44-39(52)34-20-12-23-48(34)40(53)35(29-18-10-5-11-19-29)47-37(50)31(24-27-14-6-3-7-15-27)45-38(51)33-26-42-21-22-43-33/h4,8-9,16-17,21-22,26-27,29-32,34-35H,2-3,5-7,10-15,18-20,23-25H2,1H3,(H,44,52)(H,45,51)(H,46,49)(H,47,50)(H,54,55)/t30-,31-,32-,34-,35-/m0/s1
InChIKey InChI 1.06 PWFMRCDLLVGCFK-SEVYIBDJSA-N
SMILES_CANONICAL CACTVS 3.385 CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC2CCCCC2)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](NC(=O)[CH](CC2CCCCC2)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](C3CCCCC3)NC(=O)[C@H](CC4CCCCC4)NC(=O)c5cnccn5
SMILES OpenEye OEToolkits 3.1.0.0 CCCC(C(=O)NC(Cc1ccccc1)C(=O)O)NC(=O)C2CCCN2C(=O)C(C3CCCCC3)NC(=O)C(CC4CCCCC4)NC(=O)c5cnccn5
Chemical Database Mapping
Database Reference ID
PubChem 178291203
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