PRD_001107

Polyphemusin analog, CXC chemokine receptor antagonist

Created: 2012-09-12
Last modified:  2023-11-03

PRD_001107 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3OE0.

Chemical Details

Formal Charge0
Atom Count297
Chiral Atom Count15
Bond Count304
Aromatic Bond Count23
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Chemical Component Summary

NamePolyphemusin analog, CXC chemokine receptor antagonist
FormulaC95 H147 N32 O21 S2
Molecular Weight2,137.515
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.370N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc1cccc2ccccc12)C(=O)N[CH]3CSSC[CH](NC(=O)[CH](CCCNC(N)=O)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cc4ccc(O)cc4)NC(=O)[CH]5CCCN5C(=O)[CH]6CCCN6C(=O)[CH](CCCC[NH3+])NC(=O)[CH](CCC(N)=O)NC(=O)[CH](Cc7ccc(O)cc7)NC3=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCC(=O)N8CCC[CH]8C(O)=O
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)cccc2CC(C(=O)NC3CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC3=O)Cc6ccc(cc6)O)CCC(=O)N)CCCC[NH3+])Cc7ccc(cc7)O)CCCNC(=[NH2+])N)CCCNC(=O)N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NCC(=O)N8CCCC8C(=O)O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)N
Canonical SMILESCACTVS3.370 N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H]5CCCN5C(=O)[C@H]6CCCN6C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc7ccc(O)cc7)NC3=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N8CCC[C@@H]8C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc2c(c1)cccc2C[C@@H](C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)Cc6ccc(cc6)O)CCC(=O)N)CCCC[NH3+])Cc7ccc(cc7)O)CCCNC(=[NH2+])N)CCCNC(=O)N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)NCC(=O)N8CCC[C@@H]8C(=O)O)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CCCNC(=[NH2+])N)N
InChIInChI1.03 InChI=1S/C95H142N32O21S2/c96-37-4-3-19-65-88(144)127-45-12-25-72(127)89(145)126-44-11-24-71(126)87(143)122-67(47-53-29-33-57(129)34-30-53)83(139)117-62(22-9-41-111-94(105)106)78(134)116-63(23-10-42-112-95(107)148)80(136)123-69(85(141)115-60(20-7-39-109-92(101)102)77(133)113-49-75(131)125-43-13-26-73(125)90(146)147)50-149-150-51-70(86(142)120-66(46-52-27-31-56(128)32-28-52)82(138)118-64(81(137)119-65)35-36-74(98)130)124-84(140)68(48-55-16-5-15-54-14-1-2-17-58(54)55)121-79(135)61(21-8-40-110-93(103)104)114-76(132)59(97)18-6-38-108-91(99)100/h1-2,5,14-17,27-34,59-73,128-129H,3-4,6-13,18-26,35-51,96-97H2,(H2,98,130)(H,113,133)(H,114,132)(H,115,141)(H,116,134)(H,117,139)(H,118,138)(H,119,137)(H,120,142)(H,121,135)(H,122,143)(H,123,136)(H,124,140)(H,146,147)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)(H3,107,112,148)/p+5
InChIKeyInChI1.03 FUOWVTXVHYXQOU-UHFFFAOYSA-S