Structural Complex
Chemical ID: PRD_001012
IUPAC Name: Pyrrhocoricin
Formal Charge: ?
Type: peptide-like
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCc1ccccc1)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCCC1
InChI: InChI=1S/C38H57N5O5/c44-34(21-20-28-13-4-1-5-14-28)40-31(25-29-15-6-2-7-16-29)36(46)41-32(26-30-17-8-3-9-18-30)38(48)43-24-12-19-33(43)37(47)39-27-35(45)42-22-10-11-23-42/h1,4-5,13-14,29-33H,2-3,6-12,15-27H2,(H,39,47)(H,40,44)(H,41,46)/t31-,32-,33-/m0/s1
InChI Key: XVODVPWMYGWMMK-ZDCRTTOTSA-N
Physiochemical Descriptor:
Formula: C72 H120 N16 O18
Molecular weight: 1497.820
Hydrogen Bond Acceptor: 19
Hydrogen Bond Donor: 19
Rotatable Bonds: 53
Heavy Atoms: 106
Systematic name
Program Version Descriptor
ACDLabs 12.01 valyl-alpha-aspartyl-6-ammonionorleucyl-L-leucyl-L-tyrosyl-3-cyclohexyl-L-alanyl-3-cyclohexyl-L-alanyl-L-prolyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-prolyl-L-threonylthreonine
OpenEye OEToolkits 1.7.6 [[[(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-cyclohexyl-propanoyl]amino]-3-cyclohexyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(O)CC(NC(=O)C(N)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C(C(=O)NC(C(=O)N1C(C(=O)NC(C(=O)NC(C(=O)O)C(O)C)C(O)C)CCC1)CCCNC(=[NH2+])\N)CCC2)CC3CCCCC3)CC4CCCCC4)Cc5ccc(O)cc5)CC(C)C)CCCC[NH3+]
InChI InChI 1.03 InChI=1S/C72H118N16O18/c1-39(2)34-49(80-60(94)47(22-13-14-30-73)78-64(98)52(38-56(92)93)83-67(101)57(74)40(3)4)61(95)81-51(36-45-26-28-46(91)29-27-45)62(96)82-50(35-43-18-9-7-10-19-43)63(97)84-53(37-44-20-11-8-12-21-44)70(104)88-33-16-24-54(88)65(99)79-48(23-15-31-77-72(75)76)69(103)87-32-17-25-55(87)66(100)85-58(41(5)89)68(102)86-59(42(6)90)71(105)106/h26-29,39-44,47-55,57-59,89-91H,7-25,30-38,73-74H2,1-6H3,(H,78,98)(H,79,99)(H,80,94)(H,81,95)(H,82,96)(H,83,101)(H,84,97)(H,85,100)(H,86,102)(H,92,93)(H,105,106)(H4,75,76,77)/p+2
InChIKey InChI 1.03 BYZTWEMMKSBJCA-UHFFFAOYSA-P
SMILES_CANONICAL CACTVS 3.370 CC(C)C[C@H](NC(=O)C(CCCC[NH3+])NC(=O)C(CC(O)=O)NC(=O)C(N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N5CCC[C@H]5C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(C(C)O)C(O)=O
SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)C(CCCC[NH3+])NC(=O)C(CC(O)=O)NC(=O)C(N)C(C)C)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CC3CCCCC3)C(=O)N4CCC[CH]4C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N5CCC[CH]5C(=O)N[CH]([CH](C)O)C(=O)NC(C(C)O)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H](Cc5ccc(cc5)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)N)O
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(CC2CCCCC2)C(=O)NC(CC3CCCCC3)C(=O)N4CCCC4C(=O)NC(CCCNC(=[NH2+])N)C(=O)N5CCCC5C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCCC[NH3+])NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)N
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