Structural Complex
Chemical ID: PRD_002455
IUPAC Name: D-PMI-omega
Formal Charge: ?
Type: peptide-like
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccccc1)NCCc1ccccc1
InChI: InChI=1S/C41H44N6O5/c48-37(21-20-29-12-4-1-5-13-29)46-36(25-32-26-43-34-19-11-10-18-33(32)34)41(52)47-35(24-31-16-8-3-9-17-31)40(51)45-28-39(50)44-27-38(49)42-23-22-30-14-6-2-7-15-30/h1-19,26,35-36,43H,20-25,27-28H2,(H,42,49)(H,44,50)(H,45,51)(H,46,48)(H,47,52)/t35-,36-/m1/s1
InChI Key: SVIVIAACZLQJRQ-LQFQNGICSA-N
Physiochemical Descriptor:
Formula: C82 H115 Cl N17 O20
Molecular weight: 1694.345
Hydrogen Bond Acceptor: 22
Hydrogen Bond Donor: 22
Rotatable Bonds: 62
Heavy Atoms: 120
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [azanyl-[[(4~{R})-4-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-6-azanyl-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentyl]amino]methylidene]azanium
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C82H114ClN17O20/c1-44(2)37-60(74(112)93-59(81(119)120)20-14-36-88-82(86)87)96-75(113)61(38-45(3)4)95-71(109)56(19-12-13-35-84)90-72(110)57(30-33-67(104)105)91-76(114)63(40-48-21-25-51(83)26-22-48)97-73(111)58(31-34-68(106)107)92-80(118)69(46(5)6)100-79(117)64(41-49-23-27-52(101)28-24-49)98-78(116)65(42-50-43-89-55-18-11-10-17-53(50)55)99-77(115)62(39-47-15-8-7-9-16-47)94-70(108)54(85)29-32-66(102)103/h7-11,15-18,21-28,43-46,54,56-65,69,89,101H,12-14,19-20,29-42,84-85H2,1-6H3,(H,90,110)(H,91,114)(H,92,118)(H,93,112)(H,94,108)(H,95,109)(H,96,113)(H,97,111)(H,98,116)(H,99,115)(H,100,117)(H,102,103)(H,104,105)(H,106,107)(H,119,120)(H4,86,87,88)/p+1/t54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,69-/m1/s1
InChIKey InChI 1.06 JFPUCMOBEKWJIV-BLJQKGGKSA-O
SMILES_CANONICAL CACTVS 3.385 CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@H](N)CCC(O)=O)C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(N)=[NH2+])C(O)=O
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)[CH](CCCCN)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccc(Cl)cc1)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH](Cc5ccccc5)NC(=O)[CH](N)CCC(O)=O)C(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)C[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(cc1)Cl)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(cc2)O)NC(=O)[C@@H](Cc3c[nH]c4c3cccc4)NC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@@H](CCC(=O)O)N
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(cc1)Cl)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(Cc5ccccc5)NC(=O)C(CCC(=O)O)N
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