PRD_000266

H261 INHIBITOR

PRD_000266 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1OEX.

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Chemical Component Summary
Name	H261 INHIBITOR
Identifiers	(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S,3S)-2-[[(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-7-methyl-4-oxidanyl-2-propan-2-yl-octanoyl]amino]-3-methyl-pentanoyl]amino]propanoic acid
Formula	C₅₂ H₈₁ N₁₁ O₁₁
Molecular Weight	1,036.267
Type	PEPTIDE-LIKE
Isomeric SMILES	CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)OC(C)(C)C)O)C(C)C
InChI	InChI=1S/C52H79N11O11/c1-11-31(6)43(48(69)60-40(50(71)72)23-35-26-54-28-56-35)62-45(66)36(30(4)5)24-42(64)37(20-29(2)3)58-44(65)32(7)57-46(67)38(21-33-16-13-12-14-17-33)59-47(68)41-18-15-19-63(41)49(70)39(22-34-25-53-27-55-34)61-51(73)74-52(8,9)10/h12-14,16-17,25-32,36-43,64H,11,15,18-24H2,1-10H3,(H,53,55)(H,54,56)(H,57,67)(H,58,65)(H,59,68)(H,60,69)(H,61,73)(H,62,66)(H,71,72)/p+2/t31-,32-,36-,37+,38+,39+,40-,41-,42+,43?/m0/s1
InChIKey	NVVZPFVYYUJFGR-VDWHXIPTSA-P
Composition	Polymer Sequences: BOC-HIS-PRO-PHE-ALA-LOV-ILE-HIS
BIRD class	INHIBITOR
Represented As	POLYMER
Compound Details	n/a
Description	n/a

Chemical Details
Formal Charge	0
Atom Count	155
Chiral Atom Count	10
Bond Count	158
Aromatic Bond Count	16

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.