PRD_002295

Duramycin

PRD_002295 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 6C0Y.

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Chemical Component Summary

NameDuramycin
Identifiers[(5~{S})-5-[[(2~{R})-2-[[(2~{S})-2-[2-[[(2~{S},3~{R})-2-[[(1~{S},4~{S},7~{S},16~{S},19~{S},22~{R},25~{S},29~{R},32~{S},35~{S})-25-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{R})-2-azanyl-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-19,38-dimethyl-3,6,12,15,18,21,24,31,34,37-decakis(oxidanylidene)-4,16,35-tris(phenylmethyl)-32-propan-2-yl-27,39-dithia-2,5,11,14,17,20,23,30,33,36-decazatricyclo[20.15.3.0^{7,11}]tetracontan-29-yl]carbonylamino]-3,4-bis(oxidanyl)-4-oxidanylidene-butanoyl]amino]ethanoylamino]-4-azanyl-4-oxidanylidene-butanoyl]amino]butanoyl]amino]-6-oxidanyl-6-oxidanylidene-hexyl]azanium
FormulaC89 H131 N23 O25 S3
Molecular Weight2,019.327
TypePEPTIDE-LIKE
Isomeric SMILESCC[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H]([C@H](C(=O)O)O)NC(=O)[C@@H]1CSC[C@H](C(=O)N[C@H]2CSC([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC2=O)C)Cc5ccccc5)Cc6ccccc6)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CS)N
InChIInChI=1S/C89H129N23O25S3/c1-6-52(75(121)102-55(88(134)135)28-17-19-33-91)99-78(124)59(38-65(94)114)98-66(115)39-95-85(131)70(71(117)89(136)137)111-83(129)61-43-139-42-60(106-77(123)54(30-31-64(93)113)101-76(122)53(27-16-18-32-90)100-73(119)51(92)41-138)82(128)107-62-44-140-47(5)69(87(133)105-58(37-50-25-14-9-15-26-50)79(125)109-68(45(2)3)86(132)108-61)110-80(126)57(36-49-23-12-8-13-24-49)104-84(130)63-29-20-34-112(63)67(116)40-96-74(120)56(35-48-21-10-7-11-22-48)103-72(118)46(4)97-81(62)127/h7-15,21-26,45-47,51-63,68-71,117,138H,6,16-20,27-44,90-92H2,1-5H3,(H2,93,113)(H2,94,114)(H,95,131)(H,96,120)(H,97,127)(H,98,115)(H,99,124)(H,100,119)(H,101,122)(H,102,121)(H,103,118)(H,104,130)(H,105,133)(H,106,123)(H,107,128)(H,108,132)(H,109,125)(H,110,126)(H,111,129)(H,134,135)(H,136,137)/p+2/t46-,47-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60+,61-,62-,63-,68-,69+,70-,71+/m0/s1
InChIKeyVQHPEVWOXFKEGX-VWVMPJBBSA-P
CompositionPolymer Sequences: CYS-LYS-GLN-DAL-CYS-ALA-PHE-GLY-PRO-PHE-DBB-PHE-VAL-CYS-BH2-GLY-ASN-DBB-LYS
BIRD classLANTIBIOTIC
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count271
Chiral Atom Count18
Bond Count276
Aromatic Bond Count18