Structural Complex
Chemical ID: A1DFX
IUPAC Name: peptide PA1-A
Formal Charge: 0
Type: peptide-like
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C1CCCCC1)NCCc1ccccc1
InChI: InChI=1S/C36H49N7O5/c44-30(39-19-18-25-11-4-1-5-12-25)24-40-34(46)29-17-10-22-43(29)36(48)32(27-15-8-3-9-16-27)42-35(47)31(26-13-6-2-7-14-26)41-33(45)28-23-37-20-21-38-28/h1,4-5,11-12,20-21,23,26-27,29,31-32H,2-3,6-10,13-19,22,24H2,(H,39,44)(H,40,46)(H,41,45)(H,42,47)/t29-,31-,32-/m0/s1
InChI Key: XZPOEWYWUCOHKY-GOBOWQCMSA-N
Physiochemical Descriptor:
Formula: C40 H55 N7 O7
Molecular weight: 745.907
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 5
Rotatable Bonds: 17
Heavy Atoms: 54
Systematic name
Program Version Descriptor
ACDLabs 14.52 1-[(2S)-2-cyclohexyl-2-({(2S)-2-cyclohexyl-2-[(pyrazine-2-carbonyl)amino]acetyl}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})-2-cyclohexyl-2-(pyrazin-2-ylcarbonylamino)ethanoyl]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(NC(=O)c1cnccn1)C1CCCCC1)C1CCCCC1
InChI InChI 1.06 InChI=1S/C40H55N7O7/c1-2-13-29(35(48)44-30(40(53)54)24-26-14-6-3-7-15-26)43-37(50)32-20-12-23-47(32)39(52)34(28-18-10-5-11-19-28)46-38(51)33(27-16-8-4-9-17-27)45-36(49)31-25-41-21-22-42-31/h3,6-7,14-15,21-22,25,27-30,32-34H,2,4-5,8-13,16-20,23-24H2,1H3,(H,43,50)(H,44,48)(H,45,49)(H,46,51)(H,53,54)/t29-,30-,32-,33-,34-/m0/s1
InChIKey InChI 1.06 FLUIZNKENXFZDI-SMYHUWTMSA-N
SMILES_CANONICAL CACTVS 3.385 CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C3CCCCC3)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](NC(=O)c2cnccn2)C3CCCCC3)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](C4CCCCC4)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(C4CCCCC4)NC(=O)c5cnccn5
Chemical Database Mapping
Database Reference ID
PubChem 178291200
Feedback Form
Name
Email
Institute
Feedback