PRD_000428

CYCLOTHEONAMIDE A

PRD_000428 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1TMB.

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Chemical Component Summary
Name	CYCLOTHEONAMIDE A
Identifiers	[azanyl-[3-[(3S,7E,9S,12R,16S,19S)-3-formamido-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexakis(oxidanylidene)-12-(phenylmethyl)-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-16-yl]propylamino]methylidene]azanium
Formula	C₃₆ H₄₆ N₉ O₈
Molecular Weight	732.806
Type	PEPTIDE-LIKE
Isomeric SMILES	c1ccc(cc1)C[C@@H]2C(=O)N[C@H](/C=C/C(=O)NC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)C(=O)N2)CCCNC(=[NH2+])N)NC=O)Cc4ccc(cc4)O
InChI	InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/p+1/t24-,26+,27+,28?,29+/m1/s1
InChIKey	CDWXSPKJKIUEQF-BBCFQETOSA-O
Composition	Polymer Sequences: 0MG-DPN-VLT-0FL-PRO
BIRD class	THROMBIN INHIBITOR
Represented As	POLYMER
Compound Details	n/a
Description	n/a

Chemical Details
Formal Charge	0
Atom Count	99
Chiral Atom Count	5
Bond Count	102
Aromatic Bond Count	12

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.